N5-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide

• ChemBase编号: 395610
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(NC(=O)N2Cc3c([nH]nc3CC2)C(=O)NC)n(ncc1C)C1CCCC1
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)C(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C18H25N7O2/c1-11-9-20-25(12-5-3-4-6-12)16(11)21-18(27)24-8-7-14-13(10-24)15(23-22-14)17(26)19-2/h9,12H,3-8,10H2,1-2H3,(H,19,26)(H,21,27)(H,22,23)
• InChIKey: ZVRCFWDVXBTLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(2-cyclopentyl-4-methylpyrazol-3-yl)-N3-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide
• 别名: N~5~-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N~3~-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 8.653118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8023679
• LogD (pH = 7.4): 0.77972054
• Log P: 0.80272365
• 摩尔折射率: 113.8866 cm^3
• 极化性: 37.426685 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.86
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 3