(2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methylpent-2-enamide

• ChemBase编号: 431081
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)/C=C/C(C)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)/C=C/C(C)C
• InChI: InChI=1S/C22H29N3O/c1-15(2)6-11-21(26)24-19-12-22(4,5)13-20-18(19)14-23-25(20)17-9-7-16(3)8-10-17/h6-11,14-15,19H,12-13H2,1-5H3,(H,24,26)/b11-6+
• InChIKey: SGTVXCKJXUVBOX-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methylpent-2-enamide
• IUPAC传统名: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide
• 别名: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-2-pentenamide

理论计算性质

JChem

• Acid pKa: 15.738149
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7314925
• LogD (pH = 7.4): 4.7315683
• Log P: 4.7315693
• 摩尔折射率: 108.0859 cm^3
• 极化性: 41.448746 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -7.44
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3