N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 667596
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c2c(C(NC(=O)c3[nH]c(=O)[nH]c3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C20H23N5O2/c1-12-6-4-5-7-16(12)25-17-9-20(2,3)8-14(13(17)10-22-25)23-18(26)15-11-21-19(27)24-15/h4-7,10-11,14H,8-9H2,1-3H3,(H,23,26)(H2,21,24,27)
• InChIKey: JOPZDCLDEFKWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.129016
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.339981
• LogD (pH = 7.4): 2.332728
• Log P: 2.3401506
• 摩尔折射率: 103.6213 cm^3
• 极化性: 39.357193 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 3.96
• LOG S: -5.25
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 3