N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 612736
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1nc2c([nH]1)ccc(C(=O)NC(Cn1cncc1)c1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H16N6O/c25-18(14-6-7-15-16(10-14)22-23-21-15)20-17(11-24-9-8-19-12-24)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,20,25)(H,21,22,23)
• InChIKey: SUEAMYGMXWAXQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.228525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5347933
• LogD (pH = 7.4): 1.9395082
• Log P: 1.9004785
• 摩尔折射率: 94.2565 cm^3
• 极化性: 36.285534 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.5
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5