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

• ChemBase编号: 648977
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cccc(c1)O)C(=O)NC1CC1
• InChI: InChI=1S/C25H28N4O3/c1-32-21-7-3-5-18(13-21)15-29-23-10-11-28(14-17-4-2-6-20(30)12-17)16-22(23)24(27-29)25(31)26-19-8-9-19/h2-7,12-13,19,30H,8-11,14-16H2,1H3,(H,26,31)
• InChIKey: OQZASNMCBZXKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(3-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(3-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(3-hydroxybenzyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.417168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7981997
• LogD (pH = 7.4): 2.90987
• Log P: 2.9871316
• 摩尔折射率: 135.2852 cm^3
• 极化性: 46.922985 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 2.57
• LOG S: -5.07
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6