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

• ChemBase编号: 353375
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c12c(nn(c1CCN(C(=O)C1C(C1)(CC)CC)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H35N5O2/c1-5-25(6-2)12-20(25)24(32)29-11-9-21-19(16-29)22(28-30(21)15-17(3)4)23(31)27-14-18-8-7-10-26-13-18/h7-8,10,13,17,20H,5-6,9,11-12,14-16H2,1-4H3,(H,27,31)
• InChIKey: PRDJSJLRXBRJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-diethylcyclopropanecarbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,2-diethylcyclopropanecarbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2,2-diethylcyclopropyl)carbonyl]-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6953263
• LogD (pH = 7.4): 2.7668417
• Log P: 2.7678554
• 摩尔折射率: 136.5007 cm^3
• 极化性: 47.80489 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -6.1
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5