N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 827914
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2nc(sc2cc1)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C20H17FN4OS/c1-13-23-18-9-15(3-8-19(18)27-13)20(26)24(2)11-14-10-22-25(12-14)17-6-4-16(21)5-7-17/h3-10,12H,11H2,1-2H3
• InChIKey: OVNSFTIIFSVMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,2-dimethyl-1,3-benzothiazole-5-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• 极化性: 40.214596 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4873188
• LogD (pH = 7.4): 3.48752
• Log P: 3.4875224
• 摩尔折射率: 103.6319 cm^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.98