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

• ChemBase编号: 594735
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: n1c(nc(n1C1CS(=O)(=O)CC1)CCc1n[nH]c(c1C)C)c1occc1
• Canonical SMILES: Cc1c(C)[nH]nc1CCc1nc(nn1C1CCS(=O)(=O)C1)c1ccco1
• InChI: InChI=1S/C17H21N5O3S/c1-11-12(2)19-20-14(11)5-6-16-18-17(15-4-3-8-25-15)21-22(16)13-7-9-26(23,24)10-13/h3-4,8,13H,5-7,9-10H2,1-2H3,(H,19,20)
• InChIKey: YUGNQAXOTWAXFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.438566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2551489
• LogD (pH = 7.4): 1.2575637
• Log P: 1.2575946
• 摩尔折射率: 119.7066 cm^3
• 极化性: 37.736187 Å^3
• 极化表面积: 106.67 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: 1
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 5