N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-indazole-3-carboxamide

• ChemBase编号: 820748
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H15N5O/c1-12-19-10-11-23(12)14-8-6-13(7-9-14)20-18(24)17-15-4-2-3-5-16(15)21-22-17/h2-11H,1H3,(H,20,24)(H,21,22)
• InChIKey: MDSCNEMQANIBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1H-indazole-3-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.833537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7080675
• LogD (pH = 7.4): 2.524496
• Log P: 2.6602721
• 摩尔折射率: 103.6237 cm^3
• 极化性: 36.13223 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.06
• LOG S: -4.13
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3