N-{4-[({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}carbamoyl)methyl]phenyl}butanamide

• ChemBase编号: 336441
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(nccc1)Cc1c(CNC(=O)Cc2ccc(NC(=O)CCC)cc2)cccc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H26N4O2/c1-2-6-22(28)26-21-11-9-18(10-12-21)15-23(29)24-16-19-7-3-4-8-20(19)17-27-14-5-13-25-27/h3-5,7-14H,2,6,15-17H2,1H3,(H,24,29)(H,26,28)
• InChIKey: UUWCBNPVXAQQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}carbamoyl)methyl]phenyl}butanamide
• IUPAC传统名: N-{4-[({[2-(pyrazol-1-ylmethyl)phenyl]methyl}carbamoyl)methyl]phenyl}butanamide
• 别名: N-[4-(2-oxo-2-{[2-(1H-pyrazol-1-ylmethyl)benzyl]amino}ethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.146766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2872255
• LogD (pH = 7.4): 3.287347
• Log P: 3.2873487
• 摩尔折射率: 126.304 cm^3
• 极化性: 43.373093 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.29
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9