3-(2-fluorophenyl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 335923
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1[nH]nc(c1)c1ccccc1F)C
• InChI: InChI=1S/C18H19FN4OS/c1-3-6-17-21-11(2)16(25-17)10-20-18(24)15-9-14(22-23-15)12-7-4-5-8-13(12)19/h4-5,7-9H,3,6,10H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: MXUCPOFHJMZSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.071257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3614516
• LogD (pH = 7.4): 3.3538198
• Log P: 3.3627696
• 摩尔折射率: 96.4438 cm^3
• 极化性: 37.01054 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6