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

• ChemBase编号: 708938
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(nc(n1)c1ccncc1)Cc1c([nH]nc1C)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1[nH]nc(c1Cc1nc(nn1C1CCS(=O)(=O)C1)c1ccncc1)C
• InChI: InChI=1S/C17H20N6O2S/c1-11-15(12(2)21-20-11)9-16-19-17(13-3-6-18-7-4-13)22-23(16)14-5-8-26(24,25)10-14/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,20,21)
• InChIKey: VTVCJYRPSYNKGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.468396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.314811
• LogD (pH = 7.4): 0.3192053
• Log P: 0.31926152
• 摩尔折射率: 120.5319 cm^3
• 极化性: 38.162907 Å^3
• 极化表面积: 106.42 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.44
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 4