1-(cyclopropylmethyl)-5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 471365
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc([nH]1)C)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1[nH]c(cc1C)C)CC1CC1)NCc1ccccn1
• InChI: InChI=1S/C24H28N6O2/c1-15-11-16(2)27-21(15)24(32)29-10-8-20-19(14-29)22(28-30(20)13-17-6-7-17)23(31)26-12-18-5-3-4-9-25-18/h3-5,9,11,17,27H,6-8,10,12-14H2,1-2H3,(H,26,31)
• InChIKey: IIPIFDVJGBHUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6786746
• LogD (pH = 7.4): 1.6964127
• Log P: 1.6966441
• 摩尔折射率: 134.0491 cm^3
• 极化性: 45.54765 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 1.71
• LOG S: -7.23
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6