N,5-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 836339
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H19N5O/c1-14-4-9-18-17(12-14)19(23-22-18)20(26)24(2)13-15-5-7-16(8-6-15)25-11-3-10-21-25/h3-12H,13H2,1-2H3,(H,22,23)
• InChIKey: XRAGOMFBGHQYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1H-indazole-3-carboxamide
• 别名: N,5-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.388041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3038006
• LogD (pH = 7.4): 3.3034275
• Log P: 3.3038635
• 摩尔折射率: 102.5884 cm^3
• 极化性: 39.62174 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.4
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4