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

• ChemBase编号: 328540
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)C1CCCCC1)C
• InChI: InChI=1S/C15H26N4OS/c1-11(2)10-21-15-18-17-13(19(15)3)9-16-14(20)12-7-5-4-6-8-12/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: JFRUXBAOCONCCR-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)cyclohexanecarboxamide
• IUPAC传统名: N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-{[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.477918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7022455
• LogD (pH = 7.4): 2.7022755
• Log P: 2.7022762
• 摩尔折射率: 88.5977 cm^3
• 极化性: 33.67862 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5