N-[(2-chloropyridin-3-yl)methyl]-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 329289
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cccnc1Cl)C)CC(C)C
• InChI: InChI=1S/C17H23ClN4O/c1-5-22-15(10-14(20-22)9-12(2)3)17(23)21(4)11-13-7-6-8-19-16(13)18/h6-8,10,12H,5,9,11H2,1-4H3
• InChIKey: FAJLWQQPYOUZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-2-ethyl-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-1-ethyl-3-isobutyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.870334
• LogD (pH = 7.4): 2.8704226
• Log P: 2.8704238
• 摩尔折射率: 105.1491 cm^3
• 极化性: 35.187096 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6