2-(5-acetylthiophen-3-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 468030
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc(sc1)C(=O)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H25N3O2S/c1-14-6-4-8-20(15(14)2)26-21-9-5-7-19(18(21)12-24-26)25-23(28)11-17-10-22(16(3)27)29-13-17/h4,6,8,10,12-13,19H,5,7,9,11H2,1-3H3,(H,25,28)
• InChIKey: BFGSOARZENRPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.686797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.088197
• LogD (pH = 7.4): 4.0882764
• Log P: 4.0882773
• 摩尔折射率: 116.6472 cm^3
• 极化性: 44.37115 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.58
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5