N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 376737
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCC1CN(c3ncccn3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H19N7O/c25-16(13-4-5-14-15(9-13)22-23-21-14)20-10-12-3-1-8-24(11-12)17-18-6-2-7-19-17/h2,4-7,9,12H,1,3,8,10-11H2,(H,20,25)(H,21,22,23)
• InChIKey: ZIRDWIUYBQAZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.21716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5479089
• LogD (pH = 7.4): 1.4909598
• Log P: 1.550958
• 摩尔折射率: 95.3123 cm^3
• 极化性: 35.873707 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.37
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4