N-(4-{1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 589228
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CC(C1)Cn1nnc(c1)c1ccc(NC(=O)C)cc1)C1CCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-14(26)21-17-8-6-16(7-9-17)19-13-24(23-22-19)11-15-10-20(27)25(12-15)18-4-2-3-5-18/h6-9,13,15,18H,2-5,10-12H2,1H3,(H,21,26)
• InChIKey: CDYCFBJLLGVMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.910908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7782116
• LogD (pH = 7.4): 1.7782125
• Log P: 1.7782128
• 摩尔折射率: 114.5536 cm^3
• 极化性: 40.25575 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5