4-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 623626
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)C)SCC1OCCC1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C18H24N4O2S/c1-13-5-7-14(8-6-13)17(23)19-10-9-16-20-21-18(22(16)2)25-12-15-4-3-11-24-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,23)
• InChIKey: DVHVERWPGUGRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 4-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 4-methyl-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.211705
• LogD (pH = 7.4): 2.2117603
• Log P: 2.211761
• 摩尔折射率: 102.4711 cm^3
• 极化性: 38.154003 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -5.87
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7