N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 518880
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C17H22N4O/c1-4-13-11(3)15(21-20-13)17(22)19-16(12-8-9-12)14-7-5-6-10(2)18-14/h5-7,12,16H,4,8-9H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: DSUFZOIXTDIIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.779145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2594252
• LogD (pH = 7.4): 2.328279
• Log P: 2.329251
• 摩尔折射率: 86.0699 cm^3
• 极化性: 32.44019 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.65
• LOG S: -1.49
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5