(2E)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(1H-imidazol-4-yl)prop-2-enamide

• ChemBase编号: 741693
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)/C=C/c1nc[nH]c1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C21H23N5O/c1-21(2)10-18(25-20(27)9-8-15-12-22-14-23-15)17-13-24-26(19(17)11-21)16-6-4-3-5-7-16/h3-9,12-14,18H,10-11H2,1-2H3,(H,22,23)(H,25,27)/b9-8+
• InChIKey: UBWWGMRGSNUMIF-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(1H-imidazol-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(1H-imidazol-4-yl)prop-2-enamide
• 别名: (2E)-N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(1H-imidazol-4-yl)acrylamide

理论计算性质

JChem

• Acid pKa: 13.637853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2518747
• LogD (pH = 7.4): 2.7989829
• Log P: 2.8182552
• 摩尔折射率: 106.4978 cm^3
• 极化性: 40.622692 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.24
• LOG S: -5.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4