1-(1,4-dithiepan-6-yl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 527947
• 分子式: C16H25N7S2
• 平均质量: 379.5466
• 单一同位素质量: 379.16128584
• SMILES: c1(n(c(nn1)C1CCN(C2CSCCSC2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1Cn1ncnc1)C1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C16H25N7S2/c1-21-15(8-23-12-17-11-18-23)19-20-16(21)13-2-4-22(5-3-13)14-9-24-6-7-25-10-14/h11-14H,2-10H2,1H3
• InChIKey: JIULUAXJALXIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(1,4-dithiepan-6-yl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9207387
• LogD (pH = 7.4): -1.2779067
• Log P: 0.22028029
• 摩尔折射率: 118.6692 cm^3
• 极化性: 39.85674 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.57
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4