N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]thiomorpholine-4-carboxamide

• ChemBase编号: 600962
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N2CCSCC2)ccc1)C
• Canonical SMILES: O=C(N1CCSCC1)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C15H19N5OS/c1-11-12(14-18-16-10-19(14)2)4-3-5-13(11)17-15(21)20-6-8-22-9-7-20/h3-5,10H,6-9H2,1-2H3,(H,17,21)
• InChIKey: XQNJTEWCPUBZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]thiomorpholine-4-carboxamide
• IUPAC传统名: N-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiomorpholine-4-carboxamide
• 别名: N-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]thiomorpholine-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.73
• 极化表面积: 63.05 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.330833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3685488
• LogD (pH = 7.4): 1.3688631
• Log P: 1.3688675
• 摩尔折射率: 102.9617 cm^3
• 极化性: 33.932762 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2