N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 705891
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1nc2c(n1C)ccc(C(=O)NCc1c(n3cncc3)cccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C18H16N6O/c1-23-17-7-6-13(10-15(17)21-22-23)18(25)20-11-14-4-2-3-5-16(14)24-9-8-19-12-24/h2-10,12H,11H2,1H3,(H,20,25)
• InChIKey: LWZRDBHQEDVUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.504692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5120956
• LogD (pH = 7.4): 1.954539
• Log P: 1.9869123
• 摩尔折射率: 115.8102 cm^3
• 极化性: 36.887814 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.32
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4