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

• ChemBase编号: 859718
• 分子式: C16H13N7O2
• 平均质量: 335.32012
• 单一同位素质量: 335.11307269
• SMILES: n1c(noc1CN(C(=O)c1cc2nn[nH]c2cc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H13N7O2/c1-23(16(24)10-5-6-11-13(8-10)20-22-19-11)9-14-18-15(21-25-14)12-4-2-3-7-17-12/h2-8H,9H2,1H3,(H,19,20,22)
• InChIKey: LNILSRUQHVHEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.20502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.728754
• LogD (pH = 7.4): 1.6682872
• Log P: 1.7295867
• 摩尔折射率: 100.3678 cm^3
• 极化性: 34.397602 Å^3
• 极化表面积: 113.69 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: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.25
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 4