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

• ChemBase编号: 389428
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCC(=O)N)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCC(=O)N
• InChI: InChI=1S/C20H26N4O2/c1-13-4-6-14(7-5-13)24-17-11-20(2,3)10-16(15(17)12-22-24)23-19(26)9-8-18(21)25/h4-7,12,16H,8-11H2,1-3H3,(H2,21,25)(H,23,26)
• InChIKey: JVDDJTBBKYIGOT-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]butanediamide
• IUPAC传统名: N'-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]succinamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]succinamide

理论计算性质

JChem

• Acid pKa: 15.387959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8748977
• LogD (pH = 7.4): 1.8749727
• Log P: 1.8749737
• 摩尔折射率: 101.3306 cm^3
• 极化性: 39.18626 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.75
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5