1-cyclopentyl-4-{[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 571186
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CC(C1)Cn1nnc(c1)c1cnc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H23N5O2/c1-25-17-7-6-14(9-19-17)16-12-22(21-20-16)10-13-8-18(24)23(11-13)15-4-2-3-5-15/h6-7,9,12-13,15H,2-5,8,10-11H2,1H3
• InChIKey: HLVUIOGKTIWXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[4-(6-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7595224
• LogD (pH = 7.4): 1.7596151
• Log P: 1.7596163
• 摩尔折射率: 104.3104 cm^3
• 极化性: 37.005615 Å^3
• 极化表面积: 73.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.94
• 极化表面积: 73.14 Å^2