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

• ChemBase编号: 488221
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C14H15N7O/c1-8-15-13(19-16-8)12-3-2-6-21(12)14(22)9-4-5-10-11(7-9)18-20-17-10/h4-5,7,12H,2-3,6H2,1H3,(H,15,16,19)(H,17,18,20)
• InChIKey: WBIRWTVSWAUSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 7.9626436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.125115
• LogD (pH = 7.4): 1.0186752
• Log P: 1.1266192
• 摩尔折射率: 81.6417 cm^3
• 极化性: 30.542871 Å^3
• 极化表面积: 103.45 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.09
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 2