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

• ChemBase编号: 507194
• 分子式: C17H26N6S2
• 平均质量: 378.55854
• 单一同位素质量: 378.16603686
• SMILES: c1(n(c(nn1)C1CCN(C2CSCCSC2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CSCCSC1)Cn1cccn1
• InChI: InChI=1S/C17H26N6S2/c1-21-16(11-23-6-2-5-18-23)19-20-17(21)14-3-7-22(8-4-14)15-12-24-9-10-25-13-15/h2,5-6,14-15H,3-4,7-13H2,1H3
• InChIKey: SGXWIWHUJXPYOY-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-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(1,4-dithiepan-6-yl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2348409
• LogD (pH = 7.4): -0.5925673
• Log P: 0.9067999
• 摩尔折射率: 119.4951 cm^3
• 极化性: 40.723484 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.13
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4