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

• ChemBase编号: 667013
• 分子式: C16H15FN4OS
• 平均质量: 330.3799032
• 单一同位素质量: 330.09506034
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H15FN4OS/c1-9-10(2)23-14(20-9)8-18-16(22)13-7-19-21-15(13)11-4-3-5-12(17)6-11/h3-7H,8H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: HAQQSJOIZYEZHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.655709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7605336
• LogD (pH = 7.4): 2.7587936
• Log P: 2.761187
• 摩尔折射率: 87.4969 cm^3
• 极化性: 33.336098 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4