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

• ChemBase编号: 367662
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C21H30N4OS/c1-16(2)15-27-20-24-23-18(25(20)3)14-22-19(26)21(12-8-5-9-13-21)17-10-6-4-7-11-17/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3,(H,22,26)
• InChIKey: XZXHEETXYROLEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.311363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.392064
• LogD (pH = 7.4): 4.3920937
• Log P: 4.3920946
• 摩尔折射率: 113.1937 cm^3
• 极化性: 43.263687 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6