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

• ChemBase编号: 323272
• 分子式: C27H26N6O3
• 平均质量: 482.53374
• 单一同位素质量: 482.20663872
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nccnc3ccc1)C2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1cccc2c1nccn2)C(=O)NC1CC1
• InChI: InChI=1S/C27H26N6O3/c1-36-19-5-2-4-17(14-19)15-33-23-10-13-32(16-21(23)25(31-33)26(34)30-18-8-9-18)27(35)20-6-3-7-22-24(20)29-12-11-28-22/h2-7,11-12,14,18H,8-10,13,15-16H2,1H3,(H,30,34)
• InChIKey: SRJFJNMRJKUYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(quinoxaline-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(quinoxaline-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-methoxybenzyl)-5-(5-quinoxalinylcarbonyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.973121
• LogD (pH = 7.4): 1.9731251
• Log P: 1.9731252
• 摩尔折射率: 145.0258 cm^3
• 极化性: 51.59849 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -6.43
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5