4-(1-butyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 582478
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1c(nn(c1CSc1oc(nn1)C)CCCC)c1ccc(C(=O)N)cc1
• Canonical SMILES: CCCCn1nc(nc1CSc1nnc(o1)C)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H20N6O2S/c1-3-4-9-23-14(10-26-17-21-20-11(2)25-17)19-16(22-23)13-7-5-12(6-8-13)15(18)24/h5-8H,3-4,9-10H2,1-2H3,(H2,18,24)
• InChIKey: JHGGKYMNFSRIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: 4-(1-butyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-3-yl)benzamide
• 别名: 4-(1-butyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]methyl}-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.908249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0893
• LogD (pH = 7.4): 2.0893068
• Log P: 2.089307
• 摩尔折射率: 124.1843 cm^3
• 极化性: 38.07472 Å^3
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 8