3-[5-(1H-imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 333183
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)C1CS(=O)(=O)CC1)Cn1cncc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1cncc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H26N6O2S/c1-21-6-2-14(3-7-21)10-16-19-17(11-22-8-5-18-13-22)23(20-16)15-4-9-26(24,25)12-15/h5,8,13-15H,2-4,6-7,9-12H2,1H3
• InChIKey: ZAERTVDKZPFBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 4-{[1-(1,1-dioxidotetrahydro-3-thienyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.2681904
• LogD (pH = 7.4): -2.0103517
• Log P: -0.4111062
• 摩尔折射率: 111.4034 cm^3
• 极化性: 38.890995 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.89
• LOG S: -1.5
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5