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

• ChemBase编号: 689457
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(c2c(C(NC(=O)/C=C/c3cn(nc3)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C23H27N5O/c1-16-7-5-6-8-20(16)28-21-12-23(2,3)11-19(18(21)14-25-28)26-22(29)10-9-17-13-24-27(4)15-17/h5-10,13-15,19H,11-12H2,1-4H3,(H,26,29)/b10-9+
• InChIKey: IHSAUDRIACJWMB-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
• 别名: (2E)-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1-methyl-1H-pyrazol-4-yl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.38004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6442003
• LogD (pH = 7.4): 3.6443439
• Log P: 3.6443455
• 摩尔折射率: 127.9347 cm^3
• 极化性: 44.140842 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -7.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4