N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-3-enamide

• ChemBase编号: 321518
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CC=C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CC=C
• InChI: InChI=1S/C20H25N3O2/c1-5-6-19(24)22-17-11-20(2,3)12-18-16(17)13-21-23(18)14-7-9-15(25-4)10-8-14/h5,7-10,13,17H,1,6,11-12H2,2-4H3,(H,22,24)
• InChIKey: WBVBUQFEQZATLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-3-enamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-butenamide

理论计算性质

JChem

• Acid pKa: 15.172635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0270014
• LogD (pH = 7.4): 3.0270765
• Log P: 3.0270774
• 摩尔折射率: 99.3091 cm^3
• 极化性: 38.49338 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.8
• LOG S: -4.94
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4