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

• ChemBase编号: 332936
• 分子式: C25H25ClN4O3
• 平均质量: 464.944
• 单一同位素质量: 464.16151836
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(cc1)Cl)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)Cl)C(=O)NC1CC1
• InChI: InChI=1S/C25H25ClN4O3/c1-33-20-4-2-3-16(13-20)14-30-22-11-12-29(25(32)17-5-7-18(26)8-6-17)15-21(22)23(28-30)24(31)27-19-9-10-19/h2-8,13,19H,9-12,14-15H2,1H3,(H,27,31)
• InChIKey: FCKAGCHWJMSTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorobenzoyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(4-chlorobenzoyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-chlorobenzoyl)-N-cyclopropyl-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: 14.09732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2513366
• LogD (pH = 7.4): 3.2513373
• Log P: 3.2513373
• 摩尔折射率: 138.4382 cm^3
• 极化性: 47.76367 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5