5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 572978
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(C(=O)C2CN(C(=O)c3cc4nn[nH]c4cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H18N6O2/c1-22-8-6-18-16(22)15(24)12-3-2-7-23(10-12)17(25)11-4-5-13-14(9-11)20-21-19-13/h4-6,8-9,12H,2-3,7,10H2,1H3,(H,19,20,21)
• InChIKey: HOWHHAAYIXSQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: [1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 8.206971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0482594
• LogD (pH = 7.4): 1.0037776
• Log P: 1.0652827
• 摩尔折射率: 92.3036 cm^3
• 极化性: 35.17403 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.96
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3