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

• ChemBase编号: 415428
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1(c2c(cn1)C(NC(=O)/C=C/c1cnccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)/C=C/c1cccnc1
• InChI: InChI=1S/C23H24N4O/c1-16-11-17(2)13-19(12-16)27-22-7-3-6-21(20(22)15-25-27)26-23(28)9-8-18-5-4-10-24-14-18/h4-5,8-15,21H,3,6-7H2,1-2H3,(H,26,28)/b9-8+
• InChIKey: UZXQVNOWFTXWBQ-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(pyridin-3-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(pyridin-3-yl)prop-2-enamide
• 别名: (2E)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.325396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8489726
• LogD (pH = 7.4): 3.9240978
• Log P: 3.9251683
• 摩尔折射率: 112.8919 cm^3
• 极化性: 42.766403 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: 3.87
• LOG S: -6.83
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4