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

• ChemBase编号: 701569
• 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/c1ncccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)/C=C/c1ccccn1
• InChI: InChI=1S/C23H24N4O/c1-16-12-17(2)14-19(13-16)27-22-8-5-7-21(20(22)15-25-27)26-23(28)10-9-18-6-3-4-11-24-18/h3-4,6,9-15,21H,5,7-8H2,1-2H3,(H,26,28)/b10-9+
• InChIKey: VWAILEXUMJAJKP-MDZDMXLPSA-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-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.333011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1210055
• LogD (pH = 7.4): 4.1583304
• Log P: 4.158829
• 摩尔折射率: 112.4448 cm^3
• 极化性: 42.76875 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: -7.11
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4