5-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 857499
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H16N6O/c23-16(11-3-4-14-15(8-11)20-21-19-14)22-7-1-2-12(9-22)13-5-6-17-10-18-13/h3-6,8,10,12H,1-2,7,9H2,(H,19,20,21)
• InChIKey: ITZWZZHKSNVSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-[(3-pyrimidin-4-ylpiperidin-1-yl)carbonyl]-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.206962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.231885
• LogD (pH = 7.4): 1.1714504
• Log P: 1.2327441
• 摩尔折射率: 85.8279 cm^3
• 极化性: 32.88717 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.01
• LOG S: -2.77
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2