1-ethyl-N-[3-(4-fluorophenyl)propyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 858703
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCCc1ccc(F)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCc1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C19H26FN3O/c1-4-23-18(13-17(22-23)12-14(2)3)19(24)21-11-5-6-15-7-9-16(20)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,21,24)
• InChIKey: XFNSMDHGMMXVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(4-fluorophenyl)propyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(4-fluorophenyl)propyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[3-(4-fluorophenyl)propyl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.425215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9160476
• LogD (pH = 7.4): 3.9161289
• Log P: 3.91613
• 摩尔折射率: 106.1156 cm^3
• 极化性: 35.639347 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.77
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8