3-(3-fluorophenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 735302
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C19H18FN3OS/c1-23(12-13-5-3-8-16(9-13)25-2)19(24)17-11-21-22-18(17)14-6-4-7-15(20)10-14/h3-11H,12H2,1-2H3,(H,21,22)
• InChIKey: JBSXAYCMNJHUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-methyl-N-[3-(methylthio)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.549623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1038637
• LogD (pH = 7.4): 4.1035843
• Log P: 4.10389
• 摩尔折射率: 100.9693 cm^3
• 极化性: 38.731663 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5