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

• ChemBase编号: 346561
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c12c(C(NC(=O)/C=C/c3cnccc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)/C=C/c1cccnc1
• InChI: InChI=1S/C23H23FN4O/c1-23(2)12-20(27-22(29)9-8-16-5-4-10-25-14-16)19-15-26-28(21(19)13-23)18-7-3-6-17(24)11-18/h3-11,14-15,20H,12-13H2,1-2H3,(H,27,29)/b9-8+
• InChIKey: XEZVEHZGOPYGOP-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5519028
• LogD (pH = 7.4): 3.6270232
• Log P: 3.6280937
• 摩尔折射率: 112.0496 cm^3
• 极化性: 42.552376 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: 4.25
• LOG S: -6.89
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4