N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-3-carboxamide

• ChemBase编号: 740398
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1cscc1
• Canonical SMILES: O=C(c1cscc1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H21N3OS/c1-13-6-7-16(10-14(13)2)23-19-5-3-4-18(17(19)11-21-23)22-20(24)15-8-9-25-12-15/h6-12,18H,3-5H2,1-2H3,(H,22,24)
• InChIKey: DLEJSSXUNXWXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiophene-3-carboxamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.9476185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4179444
• LogD (pH = 7.4): 4.418024
• Log P: 4.418025
• 摩尔折射率: 102.4089 cm^3
• 极化性: 38.571808 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.6
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3