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

• ChemBase编号: 684234
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c(nc(n1)C)c1cc(N2CCS(=O)(=O)CC2)ccc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)c1cccc(c1)N1CCS(=O)(=O)CC1)c1ccccn1
• InChI: InChI=1S/C18H19N5O2S/c1-14-20-18(23(21-14)17-7-2-3-8-19-17)15-5-4-6-16(13-15)22-9-11-26(24,25)12-10-22/h2-8,13H,9-12H2,1H3
• InChIKey: NBTUZBPBIZMQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{3-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[3-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)phenyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1952207
• LogD (pH = 7.4): 2.1953392
• Log P: 2.1953406
• 摩尔折射率: 111.5068 cm^3
• 极化性: 38.941914 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.38
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3