N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 794183
• 分子式: C11H11N7O
• 平均质量: 257.25134
• 单一同位素质量: 257.10250801
• SMILES: n1c(n[nH]c1C)CNC(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C11H11N7O/c1-6-13-10(17-14-6)5-12-11(19)7-2-3-8-9(4-7)16-18-15-8/h2-4H,5H2,1H3,(H,12,19)(H,13,14,17)(H,15,16,18)
• InChIKey: QZTHCELMXFGIQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.27162862
• Log P: 0.3412471
• 摩尔折射率: 69.4587 cm^3
• 极化性: 25.759207 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.154
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3399747

Provided by Chembridge

• Log P: -0.13
• LOG S: -2.28
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3