N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 442968
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C15H23N5O/c1-6-20-10-12(8-16-20)9-18(4)15(21)14-7-13(11(2)3)17-19(14)5/h7-8,10-11H,6,9H2,1-5H3
• InChIKey: LXWVGZADFGSWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-N,1-dimethyl-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): 1.5029838
• LogD (pH = 7.4): 1.5031309
• Log P: 1.5031328
• 摩尔折射率: 105.7682 cm^3
• 极化性: 30.878313 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.43
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5