N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 615453
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)C1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O3S/c1-25-18(23-24-20(25)29-15-14-27-2)10-13-22-19(26)21(11-4-5-12-21)16-6-8-17(28-3)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H,22,26)
• InChIKey: ZQXHLAATRCINPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1221695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5796251
• LogD (pH = 7.4): 2.5796804
• Log P: 2.5796812
• 摩尔折射率: 117.2086 cm^3
• 极化性: 44.647213 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -5.16
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8