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

• ChemBase编号: 744118
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: n1(c(nnc1SCc1n(cnc1)CC(C)C)CC1CCNCC1)C
• Canonical SMILES: CC(Cn1cncc1CSc1nnc(n1C)CC1CCNCC1)C
• InChI: InChI=1S/C17H28N6S/c1-13(2)10-23-12-19-9-15(23)11-24-17-21-20-16(22(17)3)8-14-4-6-18-7-5-14/h9,12-14,18H,4-8,10-11H2,1-3H3
• InChIKey: KAAPTKVHRNEBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-{[4-methyl-5-({[3-(2-methylpropyl)imidazol-4-yl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 4-[(5-{[(1-isobutyl-1H-imidazol-5-yl)methyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1360347
• LogD (pH = 7.4): -1.2303119
• Log P: 1.5800095
• 摩尔折射率: 102.0943 cm^3
• 极化性: 38.3977 Å^3
• 极化表面积: 60.56 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: 0.97
• LOG S: -1.56
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 7