5-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 829907
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1cc(O)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cccc(c1)O)C(=O)N(C)C
• InChI: InChI=1S/C25H30N4O3/c1-27(2)25(31)24-22-17-28(16-19-5-4-6-20(30)15-19)13-12-23(22)29(26-24)14-11-18-7-9-21(32-3)10-8-18/h4-10,15,30H,11-14,16-17H2,1-3H3
• InChIKey: RCBWWTNSHUINFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-hydroxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-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: 9.417078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8824198
• LogD (pH = 7.4): 2.962653
• Log P: 3.0339043
• 摩尔折射率: 137.7257 cm^3
• 极化性: 47.57371 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: 2.24
• LOG S: -4.66
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6