3-{3-cyclopropyl-5-[2-(1H-imidazol-2-yl)phenyl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 645879
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(n(nc(n1)C1CC1)C1CS(=O)(=O)CC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1c1ccccc1c1ncc[nH]1)C1CC1
• InChI: InChI=1S/C18H19N5O2S/c24-26(25)10-7-13(11-26)23-18(21-16(22-23)12-5-6-12)15-4-2-1-3-14(15)17-19-8-9-20-17/h1-4,8-9,12-13H,5-7,10-11H2,(H,19,20)
• InChIKey: HVVULNGWKWKZMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.422934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0802004
• LogD (pH = 7.4): 1.6720085
• Log P: 1.6931322
• 摩尔折射率: 129.8681 cm^3
• 极化性: 39.136665 Å^3
• 极化表面积: 93.53 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: 1
• Log P: -0.19
• LOG S: -3.04
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4