1-(cyclopropylmethyl)-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 321687
• 分子式: C26H27N7O2
• 平均质量: 469.53828
• 单一同位素质量: 469.22262314
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cc(cc3)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H27N7O2/c1-17-5-8-23-29-21(16-32(23)13-17)26(35)31-11-9-22-20(15-31)24(30-33(22)14-18-6-7-18)25(34)28-12-19-4-2-3-10-27-19/h2-5,8,10,13,16,18H,6-7,9,11-12,14-15H2,1H3,(H,28,34)
• InChIKey: SCDUXQVIHBRKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{6-methylimidazo[1,2-a]pyridine-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-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(6-methylimidazo[1,2-a]pyridin-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: 13.839115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6424891
• LogD (pH = 7.4): 1.6690068
• Log P: 1.6693515
• 摩尔折射率: 143.7695 cm^3
• 极化性: 49.04082 Å^3
• 极化表面积: 97.42 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: 1.6
• LOG S: -7.37
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 6