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

• ChemBase编号: 543233
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1nc[nH]c1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c[nH]cn1
• InChI: InChI=1S/C20H23N5O/c1-13-4-6-14(7-5-13)25-18-9-20(2,3)8-16(15(18)10-23-25)24-19(26)17-11-21-12-22-17/h4-7,10-12,16H,8-9H2,1-3H3,(H,21,22)(H,24,26)
• InChIKey: FEYKCXGFCIEYRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.9772406
• Log P: 2.9786084
• 摩尔折射率: 101.8684 cm^3
• 极化性: 38.653725 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
• Acid pKa: 9.916473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9716232

Provided by Chembridge

• Log P: 4.11
• LOG S: -6.19
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2