5-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 694163
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H18N6O/c1-24-16-6-3-2-5-14(16)20-18(24)17-7-4-10-25(17)19(26)12-8-9-13-15(11-12)22-23-21-13/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,21,22,23)
• InChIKey: WILLNHWEWNIPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.202303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4439387
• LogD (pH = 7.4): 2.4615607
• Log P: 2.5246022
• 摩尔折射率: 97.963 cm^3
• 极化性: 38.918884 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.36
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2