N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)cyclohex-1-ene-1-carboxamide

• ChemBase编号: 736781
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)C1=CCCCC1)(C)C
• Canonical SMILES: O=C(C1=CCCCC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-22(2)13-19(24-21(26)16-9-5-3-6-10-16)18-15-23-25(20(18)14-22)17-11-7-4-8-12-17/h4,7-9,11-12,15,19H,3,5-6,10,13-14H2,1-2H3,(H,24,26)
• InChIKey: LXPAHPOUJWPWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)cyclohex-1-ene-1-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.561638
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.307445
• LogD (pH = 7.4): 4.307521
• Log P: 4.3075223
• 摩尔折射率: 105.652 cm^3
• 极化性: 40.793396 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 4.52
• LOG S: -6.77
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3