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

• ChemBase编号: 445665
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(sc1)C(=O)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C22H23N3O2S/c1-13-7-14(2)9-17(8-13)25-20-6-4-5-19(18(20)11-23-25)24-22(27)16-10-21(15(3)26)28-12-16/h7-12,19H,4-6H2,1-3H3,(H,24,27)
• InChIKey: WFJRFBNRKLKLNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.148518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1080313
• LogD (pH = 7.4): 4.108111
• Log P: 4.108112
• 摩尔折射率: 112.5958 cm^3
• 极化性: 42.32874 Å^3
• 极化表面积: 63.99 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: 4.49
• LOG S: -6.89
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4