1-(cyclopropylmethyl)-5-[3-(3-methoxyphenyl)propanoyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 786984
• 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(=O)CCc1cc(OC)ccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C26H31N5O3S/c1-29(14-20-16-35-17-27-20)26(33)25-22-15-30(11-10-23(22)31(28-25)13-19-6-7-19)24(32)9-8-18-4-3-5-21(12-18)34-2/h3-5,12,16-17,19H,6-11,13-15H2,1-2H3
• InChIKey: DOINERHHXOMWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[3-(3-methoxyphenyl)propanoyl]-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-[3-(3-methoxyphenyl)propanoyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[3-(3-methoxyphenyl)propanoyl]-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.350836
• LogD (pH = 7.4): 2.3509784
• Log P: 2.3509803
• 摩尔折射率: 146.5995 cm^3
• 极化性: 51.257458 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -4.64
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8