N-(2-hydroxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 663139
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(nnn(c1)C1CN(c2nc(ccn2)C)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1nccc(n1)C
• InChI: InChI=1S/C15H21N7O2/c1-11-4-5-17-15(18-11)21-7-2-3-12(9-21)22-10-13(19-20-22)14(24)16-6-8-23/h4-5,10,12,23H,2-3,6-9H2,1H3,(H,16,24)
• InChIKey: RJCFNTDOKZLLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693387
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.03488029
• LogD (pH = 7.4): 0.052026674
• Log P: 0.052269805
• 摩尔折射率: 100.1444 cm^3
• 极化性: 32.613323 Å^3
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 5