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

• ChemBase编号: 629286
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccc(cc1)O)C(=O)NC1CC1
• InChI: InChI=1S/C25H28N4O3/c1-32-21-4-2-3-18(13-21)15-29-23-11-12-28(14-17-5-9-20(30)10-6-17)16-22(23)24(27-29)25(31)26-19-7-8-19/h2-6,9-10,13,19,30H,7-8,11-12,14-16H2,1H3,(H,26,31)
• InChIKey: FBWGHLKUIIMEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(4-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-[(4-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(4-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: 9.4905615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5545622
• LogD (pH = 7.4): 2.859398
• Log P: 2.9871316
• 摩尔折射率: 135.2852 cm^3
• 极化性: 46.92295 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: -5.06
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6