3-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methyl-1H-indazole

• ChemBase编号: 837346
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1Cc2c(n[nH]c2CC1)CC(C)(C)C
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)N1CCc2c(C1)c(n[nH]2)CC(C)(C)C
• InChI: InChI=1S/C20H25N5O/c1-20(2,3)11-16-14-12-25(10-9-15(14)21-22-16)19(26)18-13-7-5-6-8-17(13)24(4)23-18/h5-8H,9-12H2,1-4H3,(H,21,22)
• InChIKey: NEMCXPZBAJUWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methyl-1H-indazole
• IUPAC传统名: 3-[3-(2,2-dimethylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methylindazole
• 别名: 3-(2,2-dimethylpropyl)-5-[(1-methyl-1H-indazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.4216585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.726684
• LogD (pH = 7.4): 2.727206
• Log P: 2.7272127
• 摩尔折射率: 114.2295 cm^3
• 极化性: 39.567543 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.4
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3