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

• ChemBase编号: 749078
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H24N6O/c1-2-13-5-6-15(19-9-13)10-20-17(24)16-12-23(22-21-16)11-14-4-3-7-18-8-14/h5-6,9,12,14,18H,2-4,7-8,10-11H2,1H3,(H,20,24)
• InChIKey: ZIVNFWVQHDYQGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.620573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1080015
• LogD (pH = 7.4): -1.5870429
• Log P: 1.0042971
• 摩尔折射率: 103.3728 cm^3
• 极化性: 35.02129 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -0.68
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6