N-cyclopentyl-N'-methyl-N'-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanediamide

• ChemBase编号: 596061
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCC(=O)NC2CCCC2)C)cc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H26N4O2/c1-23(20(26)12-11-19(25)22-17-5-2-3-6-17)15-16-7-9-18(10-8-16)24-14-4-13-21-24/h4,7-10,13-14,17H,2-3,5-6,11-12,15H2,1H3,(H,22,25)
• InChIKey: MQWVYIZOOGCKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-methyl-N'-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-methyl-N'-{[4-(pyrazol-1-yl)phenyl]methyl}succinamide
• 别名: N'-cyclopentyl-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.907778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8235962
• LogD (pH = 7.4): 1.8236527
• Log P: 1.8236535
• 摩尔折射率: 101.259 cm^3
• 极化性: 39.344822 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7