N'1-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 645263
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)NC2c3c(n(nc3)c3cc(cc(c3)C)C)CCC2)(CC1)C(=O)N
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H24N4O2/c1-12-8-13(2)10-14(9-12)24-17-5-3-4-16(15(17)11-22-24)23-19(26)20(6-7-20)18(21)25/h8-11,16H,3-7H2,1-2H3,(H2,21,25)(H,23,26)
• InChIKey: MAUSSMRTUHBRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.919348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5038884
• LogD (pH = 7.4): 2.503968
• Log P: 2.5039692
• 摩尔折射率: 100.0722 cm^3
• 极化性: 38.383236 Å^3
• 极化表面积: 90.01 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.28
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4