1-(4-fluorophenyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 822145
• 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(n[nH]2)c2sccc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C19H18FN3OS/c1-23(12-15-11-16(22-21-15)17-3-2-10-25-17)18(24)19(8-9-19)13-4-6-14(20)7-5-13/h2-7,10-11H,8-9,12H2,1H3,(H,21,22)
• InChIKey: IHIYLJMUYKMJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.684373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7882347
• LogD (pH = 7.4): 3.7882597
• Log P: 3.7882621
• 摩尔折射率: 96.3025 cm^3
• 极化性: 37.522236 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: 2.92
• LOG S: -4.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5