N'-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylbutanediamide

• ChemBase编号: 773690
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)CCC(=O)NC1CCCCCC1)C)C
• Canonical SMILES: O=C(NC1CCCCCC1)CCC(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H34N4O2/c1-15-18(16(2)23-22-15)11-8-14-24(3)20(26)13-12-19(25)21-17-9-6-4-5-7-10-17/h17H,4-14H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: NANYNWZVMASMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylbutanediamide
• IUPAC传统名: N'-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylsuccinamide
• 别名: N'-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.093795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9918727
• LogD (pH = 7.4): 1.9952741
• Log P: 1.9953177
• 摩尔折射率: 104.8839 cm^3
• 极化性: 39.97478 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8