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

• ChemBase编号: 534173
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCC(C)C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C21H30N4O2S/c1-15(2)14-28-20-24-23-18(25(20)3)13-22-19(26)21(11-5-6-12-21)16-7-9-17(27-4)10-8-16/h7-10,15H,5-6,11-14H2,1-4H3,(H,22,26)
• InChIKey: QEWURDFGAUEETK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.116275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.789824
• LogD (pH = 7.4): 3.7898536
• Log P: 3.7898545
• 摩尔折射率: 115.0559 cm^3
• 极化性: 43.941395 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.76
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6