2-methyl-3-{[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2H-indazole

• ChemBase编号: 317330
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2c(nn1C)cccc2)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)Cc1n(C)nc2c1cccc2)C
• InChI: InChI=1S/C20H27N5/c1-4-7-14(2)20-16-12-25(11-10-17(16)21-22-20)13-19-15-8-5-6-9-18(15)23-24(19)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,21,22)
• InChIKey: SIOOWPMUABJFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2H-indazole
• IUPAC传统名: 2-methyl-3-{[3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}indazole
• 别名: 3-(1-methylbutyl)-5-[(2-methyl-2H-indazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.71371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9698025
• LogD (pH = 7.4): 3.4535942
• Log P: 3.6617057
• 摩尔折射率: 114.0522 cm^3
• 极化性: 40.051357 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.77
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5