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

• ChemBase编号: 461141
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(c2c(cn1)C(NC(=O)/C=C/c1occc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)/C=C/c1ccco1
• InChI: InChI=1S/C22H23N3O2/c1-15-11-16(2)13-17(12-15)25-21-7-3-6-20(19(21)14-23-25)24-22(26)9-8-18-5-4-10-27-18/h4-5,8-14,20H,3,6-7H2,1-2H3,(H,24,26)/b9-8+
• InChIKey: FMECIAATHSXHFN-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-(furan-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(furan-2-yl)prop-2-enamide
• 别名: (2E)-N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-furyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.152232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2030063
• LogD (pH = 7.4): 4.2030864
• Log P: 4.2030873
• 摩尔折射率: 107.4397 cm^3
• 极化性: 40.515743 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: 4.54
• LOG S: -6.84
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4