N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 642510
• 分子式: C14H22N8O2
• 平均质量: 334.37688
• 单一同位素质量: 334.18657198
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1nnn(c1)CC1CNCCC1)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C14H22N8O2/c1-21-12(18-19-14(21)24)4-6-16-13(23)11-9-22(20-17-11)8-10-3-2-5-15-7-10/h9-10,15H,2-8H2,1H3,(H,16,23)(H,19,24)
• InChIKey: LLFQLGFSKXNJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.809455
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.0011926
• LogD (pH = 7.4): -3.4971185
• Log P: -1.5103852
• 摩尔折射率: 97.9997 cm^3
• 极化性: 32.54918 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.54
• LOG S: -1.63
• 极化表面积: 122.52 Å^2
• 可自由旋转的化学键: 6