N-cyclopropyl-2-(pyridin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 440126
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1cnccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Cc1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-12-16(13(2)20(3)19-12)11-21(15-6-7-15)17(22)9-14-5-4-8-18-10-14/h4-5,8,10,15H,6-7,9,11H2,1-3H3
• InChIKey: RDKSUEQAQLUHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(pyridin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(pyridin-3-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-pyridin-3-yl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8994554
• LogD (pH = 7.4): 0.98138744
• Log P: 0.9825604
• 摩尔折射率: 97.2927 cm^3
• 极化性: 32.63948 Å^3
• 极化表面积: 51.02 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: 0.52
• LOG S: -0.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5