N'-cyclopentyl-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]butanediamide

• ChemBase编号: 556306
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1[nH]c(cc1CN(C(=O)CCC(=O)NC1CCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCC(=O)NC1CCCC1)Cc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-24(20(26)12-11-19(25)21-16-9-5-6-10-16)14-17-13-18(23-22-17)15-7-3-2-4-8-15/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: RFKVDNDPSQJITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]succinamide
• 别名: N'-cyclopentyl-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.514256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6906687
• LogD (pH = 7.4): 1.6906842
• Log P: 1.6907173
• 摩尔折射率: 101.0762 cm^3
• 极化性: 40.01997 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7