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

• ChemBase编号: 560902
• 分子式: C16H26N6S
• 平均质量: 334.48284
• 单一同位素质量: 334.19396586
• SMILES: n1(c(nnc1SCc1n(ccn1)C(C)C)CC1CCNCC1)C
• Canonical SMILES: Cn1c(nnc1CC1CCNCC1)SCc1nccn1C(C)C
• InChI: InChI=1S/C16H26N6S/c1-12(2)22-9-8-18-15(22)11-23-16-20-19-14(21(16)3)10-13-4-6-17-7-5-13/h8-9,12-13,17H,4-7,10-11H2,1-3H3
• InChIKey: LUJGSRHRHWCUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-({[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-[(5-{[(1-isopropylimidazol-2-yl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[(5-{[(1-isopropyl-1H-imidazol-2-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): -2.5986567
• LogD (pH = 7.4): -1.5838276
• Log P: 1.2106061
• 摩尔折射率: 96.9114 cm^3
• 极化性: 36.558285 Å^3
• 极化表面积: 60.56 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: 0.35
• LOG S: -2.24
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6