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

• ChemBase编号: 619759
• 分子式: C13H20N8O
• 平均质量: 304.3509
• 单一同位素质量: 304.1760073
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C13H20N8O/c1-9-16-12(19-17-9)6-15-13(22)11-8-21(20-18-11)7-10-3-2-4-14-5-10/h8,10,14H,2-7H2,1H3,(H,15,22)(H,16,17,19)
• InChIKey: MHFJIWBPYLJNSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.021683
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9692826
• LogD (pH = 7.4): -3.3408465
• Log P: -1.9397092
• 摩尔折射率: 93.2226 cm^3
• 极化性: 30.081652 Å^3
• 极化表面积: 113.41 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: 3
• Log P: -1.24
• LOG S: -1.67
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5