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

• ChemBase编号: 783796
• 分子式: C26H33N7O2
• 平均质量: 475.58592
• 单一同位素质量: 475.26957333
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)CC(C)C)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C26H33N7O2/c1-17(2)12-20-13-23(31(3)29-20)26(35)32-11-9-22-21(16-32)24(30-33(22)15-18-7-8-18)25(34)28-14-19-6-4-5-10-27-19/h4-6,10,13,17-18H,7-9,11-12,14-16H2,1-3H3,(H,28,34)
• InChIKey: KWMCSSXIFXNODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3-isobutyl-1-methyl-1H-pyrazol-5-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: 13.839116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8770777
• LogD (pH = 7.4): 1.8948987
• Log P: 1.8951311
• 摩尔折射率: 156.3708 cm^3
• 极化性: 50.175766 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -7.41
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7