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

• ChemBase编号: 362113
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c12c(C(NC(=O)/C=C/c3occc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)/C=C/c1ccco1
• InChI: InChI=1S/C22H22FN3O2/c1-22(2)12-19(25-21(27)9-8-17-7-4-10-28-17)18-14-24-26(20(18)13-22)16-6-3-5-15(23)11-16/h3-11,14,19H,12-13H2,1-2H3,(H,25,27)/b9-8+
• InChIKey: GWGFEMNNXHPGJW-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-(furan-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(furan-2-yl)prop-2-enamide
• 别名: (2E)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-furyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.461451
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9059365
• LogD (pH = 7.4): 3.9060118
• Log P: 3.9060128
• 摩尔折射率: 106.5974 cm^3
• 极化性: 40.323967 Å^3
• 极化表面积: 60.06 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: 4.93
• LOG S: -6.9
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4