N-(1-methyl-1H-indazol-3-yl)-2-(4-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 512318
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1cc(nc1)c1ccccc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1cnc(c1)c1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-23-17-10-6-5-9-15(17)19(22-23)21-18(25)12-24-11-16(20-13-24)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,21,22,25)
• InChIKey: JJZRYSDBJXNZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-3-yl)-2-(4-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(1-methylindazol-3-yl)-2-(4-phenylimidazol-1-yl)acetamide
• 别名: N-(1-methyl-1H-indazol-3-yl)-2-(4-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.14997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7178204
• LogD (pH = 7.4): 3.0574243
• Log P: 3.0650082
• 摩尔折射率: 108.5802 cm^3
• 极化性: 38.687374 Å^3
• 极化表面积: 64.74 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: 2.76
• LOG S: -3.97
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4