N-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 695096
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CNC(=O)c1nnn(c1)CC1CCCNC1)O)C
• InChI: InChI=1S/C17H24N6O3/c1-11-16(25)14(13(10-24)6-19-11)7-20-17(26)15-9-23(22-21-15)8-12-3-2-4-18-5-12/h6,9,12,18,24-25H,2-5,7-8,10H2,1H3,(H,20,26)
• InChIKey: BTIZZJJHSCSKSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.693251
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.285241
• LogD (pH = 7.4): -2.7486548
• Log P: -1.6102915
• 摩尔折射率: 107.6411 cm^3
• 极化性: 36.303577 Å^3
• 极化表面积: 125.19 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: 7
• 质子供体: 4
• Log P: -0.98
• LOG S: -2.3
• 极化表面积: 125.19 Å^2
• 可自由旋转的化学键: 6