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

• ChemBase编号: 643032
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(n(nc(n1)CC)C1CS(=O)(=O)CC1)c1oc(cc1)Cn1nccc1
• Canonical SMILES: CCc1nn(c(n1)c1ccc(o1)Cn1cccn1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N5O3S/c1-2-15-18-16(21(19-15)12-6-9-25(22,23)11-12)14-5-4-13(24-14)10-20-8-3-7-17-20/h3-5,7-8,12H,2,6,9-11H2,1H3
• InChIKey: BYZJEJFKKQOBDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7311576
• LogD (pH = 7.4): 0.73127824
• Log P: 0.7312798
• 摩尔折射率: 124.8238 cm^3
• 极化性: 36.04585 Å^3
• 极化表面积: 95.81 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: -0.39
• LOG S: -2.81
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 5