3-{3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 619566
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: n1(c(nc(n1)C)CCCc1c[nH]nc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(n1)CCCc1c[nH]nc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H19N5O2S/c1-10-16-13(4-2-3-11-7-14-15-8-11)18(17-10)12-5-6-21(19,20)9-12/h7-8,12H,2-6,9H2,1H3,(H,14,15)
• InChIKey: CBURNAMFBDIWAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.663468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19212732
• LogD (pH = 7.4): 0.1929047
• Log P: 0.19291462
• 摩尔折射率: 91.3629 cm^3
• 极化性: 30.674671 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.13
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5