N'-cyclopentyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]ethanediamide

• ChemBase编号: 528501
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(=O)NC1CCCC1)C(C)C
• Canonical SMILES: CC(N(C(=O)C(=O)NC1CCCC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-11(2)21(10-15-12(3)19-20(5)13(15)4)17(23)16(22)18-14-8-6-7-9-14/h11,14H,6-10H2,1-5H3,(H,18,22)
• InChIKey: PSKCZERIYKILHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]ethanediamide
• IUPAC传统名: N'-cyclopentyl-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]ethanediamide
• 别名: N'-cyclopentyl-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 13.01528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4026699
• LogD (pH = 7.4): 1.4047139
• Log P: 1.4047409
• 摩尔折射率: 101.6109 cm^3
• 极化性: 34.37931 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.8
• LOG S: -3.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5