N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 355948
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)C)cc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccc(cc1)n1cccn1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H30N4O2/c1-32(21-22-8-11-26(12-9-22)33-18-4-17-30-33)28(35)14-16-29(15-13-27(34)31-29)20-23-7-10-24-5-2-3-6-25(24)19-23/h2-12,17-19H,13-16,20-21H2,1H3,(H,31,34)
• InChIKey: SEOIVKRYZHCGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-methyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.615027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8608387
• LogD (pH = 7.4): 3.8608952
• Log P: 3.8608959
• 摩尔折射率: 137.7644 cm^3
• 极化性: 54.65051 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8