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

• ChemBase编号: 787304
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H19FN4OS/c1-10(16-11(2)25-12(3)21-16)23(4)18(24)15-9-20-22-17(15)13-6-5-7-14(19)8-13/h5-10H,1-4H3,(H,20,22)
• InChIKey: AYOLVXBHFIQPFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5217495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5503175
• LogD (pH = 7.4): 3.55326
• Log P: 3.5536275
• 摩尔折射率: 96.8875 cm^3
• 极化性: 37.005936 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4