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

• ChemBase编号: 422881
• 分子式: C27H28N6O2
• 平均质量: 468.55022
• 单一同位素质量: 468.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)NC1CC1
• InChI: InChI=1S/C27H28N6O2/c1-35-21-6-2-4-18(14-21)15-33-24-10-13-32(16-19-5-3-7-23-25(19)29-12-11-28-23)17-22(24)26(31-33)27(34)30-20-8-9-20/h2-7,11-12,14,20H,8-10,13,15-17H2,1H3,(H,30,34)
• InChIKey: ZVDZLYXCXUEMKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.213328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9129735
• LogD (pH = 7.4): 2.4034584
• Log P: 2.6165295
• 摩尔折射率: 144.6967 cm^3
• 极化性: 52.046364 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.47
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6