N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 606230
• 分子式: C16H13N7O2
• 平均质量: 335.32012
• 单一同位素质量: 335.11307269
• SMILES: n1(c2nc(C(=O)N(Cc3cc4c(non4)cc3)C)ccc2)cnnc1
• Canonical SMILES: CN(C(=O)c1cccc(n1)n1cnnc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C16H13N7O2/c1-22(8-11-5-6-12-14(7-11)21-25-20-12)16(24)13-3-2-4-15(19-13)23-9-17-18-10-23/h2-7,9-10H,8H2,1H3
• InChIKey: PXJBWZAWDRIBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9109805
• LogD (pH = 7.4): 0.911081
• Log P: 0.9110823
• 摩尔折射率: 101.5684 cm^3
• 极化性: 33.755234 Å^3
• 极化表面积: 102.83 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: 0
• Log P: -0.09
• LOG S: -2.88
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 4