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

• ChemBase编号: 518874
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C/C=C/c1cc(c(cc1)O)OC)C(=O)N(C)C
• Canonical SMILES: COc1cc(/C=C/CN2CCc3c(C2)c(nn3Cc2ccccc2)C(=O)N(C)C)ccc1O
• InChI: InChI=1S/C26H30N4O3/c1-28(2)26(32)25-21-18-29(14-7-10-19-11-12-23(31)24(16-19)33-3)15-13-22(21)30(27-25)17-20-8-5-4-6-9-20/h4-12,16,31H,13-15,17-18H2,1-3H3/b10-7+
• InChIKey: MRBPTSGODBIFJF-JXMROGBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.992411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0008032
• LogD (pH = 7.4): 3.2488933
• Log P: 3.3551588
• 摩尔折射率: 143.2893 cm^3
• 极化性: 49.327538 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.07
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6