N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 343646
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: n1c(noc1CN(C(=O)c1ncn[nH]1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C10H14N6O2/c1-6(2)8-13-7(18-15-8)4-16(3)10(17)9-11-5-12-14-9/h5-6H,4H2,1-3H3,(H,11,12,14)
• InChIKey: HKHQDVRENVDSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.160846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5247348
• LogD (pH = 7.4): -0.48312908
• Log P: 0.6078487
• 摩尔折射率: 65.65 cm^3
• 极化性: 23.100248 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -1.69
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4