3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 837999
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: c12nc(sc1CCCC2NC(=O)c1cc(n[nH]1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C18H17FN4OS/c1-10-20-17-13(3-2-4-16(17)25-10)21-18(24)15-9-14(22-23-15)11-5-7-12(19)8-6-11/h5-9,13H,2-4H2,1H3,(H,21,24)(H,22,23)
• InChIKey: UOBUWXTXPFDLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.423326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3059895
• LogD (pH = 7.4): 3.304719
• Log P: 3.308749
• 摩尔折射率: 94.5131 cm^3
• 极化性: 36.28307 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.95
• LOG S: -3.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3