5-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 544815
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)C2(c3ccc(cc3)OC)CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-18(23-22-14)17-6-5-13-24(17)19(25)20(11-3-4-12-20)15-7-9-16(26-2)10-8-15/h7-10,17H,3-6,11-13H2,1-2H3,(H,21,22,23)
• InChIKey: YFEYJEDCRMZCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• 别名: 5-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.336015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.216786
• LogD (pH = 7.4): 3.1712482
• Log P: 3.217451
• 摩尔折射率: 100.6315 cm^3
• 极化性: 38.29435 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4