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

• ChemBase编号: 462498
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1cc(N2C(=O)N(CC2)C)ccc1
• Canonical SMILES: O=C1N(C)CCN1c1cccc(c1)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N5O2/c1-22-9-10-23(18(22)25)13-6-4-5-12(11-13)19-17(24)16-14-7-2-3-8-15(14)20-21-16/h2-8,11H,9-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: NABOZDZSOZBPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-1H-indazole-3-carboxamide
• 别名: N-[3-(3-methyl-2-oxo-1-imidazolidinyl)phenyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.830225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.818081
• LogD (pH = 7.4): 1.8165308
• Log P: 1.8181009
• 摩尔折射率: 95.7146 cm^3
• 极化性: 36.228706 Å^3
• 极化表面积: 81.33 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: 2.08
• LOG S: -3.42
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3