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

• ChemBase编号: 650454
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n1(nc(nc1CCN(C1CS(=O)(=O)CC1)C)C(C)C)c1ncccc1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C17H25N5O2S/c1-13(2)17-19-16(22(20-17)15-6-4-5-9-18-15)7-10-21(3)14-8-11-25(23,24)12-14/h4-6,9,13-14H,7-8,10-12H2,1-3H3
• InChIKey: IHXIHQKIEUNBIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5524739
• LogD (pH = 7.4): 1.5037059
• Log P: 1.5501381
• 摩尔折射率: 98.6963 cm^3
• 极化性: 38.204983 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.37
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6