N-[2-(4-chlorophenyl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 546779
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C17H22ClN3O/c1-4-21-16(11-15(20-21)12(2)3)17(22)19-10-9-13-5-7-14(18)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,22)
• InChIKey: NYUQGSDHPSTJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7442307
• LogD (pH = 7.4): 3.7443016
• Log P: 3.7443025
• 摩尔折射率: 101.5279 cm^3
• 极化性: 34.16468 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.17
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6