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

• ChemBase编号: 542728
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)/C=C/c1cnccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)/C=C/c1cccnc1
• InChI: InChI=1S/C25H28N4O/c1-25(2,3)19-10-12-20(13-11-19)29-23-8-4-7-22(21(23)17-27-29)28-24(30)14-9-18-6-5-15-26-16-18/h5-6,9-17,22H,4,7-8H2,1-3H3,(H,28,30)/b14-9+
• InChIKey: IUMDHLORSPKCQD-NTEUORMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.024943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.367186
• LogD (pH = 7.4): 4.4423113
• Log P: 4.443382
• 摩尔折射率: 121.4754 cm^3
• 极化性: 46.53254 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -7.27
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5