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

• ChemBase编号: 701772
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N8O/c27-18(15-12-26(25-22-15)11-13-5-4-8-19-9-13)20-10-16-21-17(24-23-16)14-6-2-1-3-7-14/h1-3,6-7,12-13,19H,4-5,8-11H2,(H,20,27)(H,21,23,24)
• InChIKey: PRUDCLKCZBVDCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.0482025
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0910075
• LogD (pH = 7.4): -1.1656165
• Log P: -0.50513405
• 摩尔折射率: 124.0093 cm^3
• 极化性: 38.517918 Å^3
• 极化表面积: 113.41 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: 0.59
• LOG S: -2.38
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6