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

• ChemBase编号: 445716
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cc(nn1CC)CC(C)C)C
• InChI: InChI=1S/C19H28N4O/c1-6-15-8-9-16(20-12-15)13-22(5)19(24)18-11-17(10-14(3)4)21-23(18)7-2/h8-9,11-12,14H,6-7,10,13H2,1-5H3
• InChIKey: ACHQLHKQVHVSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(5-ethyl-2-pyridinyl)methyl]-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): 3.0367544
• LogD (pH = 7.4): 3.0850098
• Log P: 3.0856638
• 摩尔折射率: 108.403 cm^3
• 极化性: 36.844418 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7