2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 485514
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1sc(nc1C)C)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C20H21FN4OS/c1-12-19(27-13(2)23-12)10-20(26)24-16-7-5-9-17-14(16)11-22-25(17)18-8-4-3-6-15(18)21/h3-4,6,8,11,16H,5,7,9-10H2,1-2H3,(H,24,26)
• InChIKey: NQWWMLUOIWQRHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7773182
• LogD (pH = 7.4): 2.77925
• Log P: 2.7792747
• 摩尔折射率: 103.5132 cm^3
• 极化性: 39.423115 Å^3
• 极化表面积: 59.81 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: 3.38
• LOG S: -6.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4