1-(cyclopropylmethyl)-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 765087
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C/C=C/c1cc(c(cc1)O)OC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(/C=C/CN2CCc3c(C2)c(nn3CC2CC2)C(=O)N(Cc2cscn2)C)ccc1O
• InChI: InChI=1S/C26H31N5O3S/c1-29(14-20-16-35-17-27-20)26(33)25-21-15-30(11-9-22(21)31(28-25)13-19-5-6-19)10-3-4-18-7-8-23(32)24(12-18)34-2/h3-4,7-8,12,16-17,19,32H,5-6,9-11,13-15H2,1-2H3/b4-3+
• InChIKey: GAJBNLUZUHRLNF-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.992402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5314399
• LogD (pH = 7.4): 2.7719646
• Log P: 2.876001
• 摩尔折射率: 149.9175 cm^3
• 极化性: 51.91941 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.03
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8