(2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(pyridin-2-yl)prop-2-enamide

• ChemBase编号: 723822
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)/C=C/c1ncccc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)/C=C/c1ccccn1
• InChI: InChI=1S/C24H26N4O/c1-17-7-10-19(11-8-17)28-22-15-24(2,3)14-21(20(22)16-26-28)27-23(29)12-9-18-6-4-5-13-25-18/h4-13,16,21H,14-15H2,1-3H3,(H,27,29)/b12-9+
• InChIKey: HEKBDCMMMRZMDK-FMIVXFBMSA-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]-3-(pyridin-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.346715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1946554
• LogD (pH = 7.4): 4.2319756
• Log P: 4.2324743
• 摩尔折射率: 116.4273 cm^3
• 极化性: 44.69149 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 4.41
• LOG S: -7.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4