4-ethyl-3-({1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 624688
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc(ccc2O)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1nc(C)ccc1O
• InChI: InChI=1S/C17H25N5O2/c1-3-22-16(19-20-17(22)24)10-13-6-8-21(9-7-13)11-14-15(23)5-4-12(2)18-14/h4-5,13,23H,3,6-11H2,1-2H3,(H,20,24)
• InChIKey: YFWBRFNFMHKJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.586859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.602668
• LogD (pH = 7.4): 0.13538335
• Log P: 0.5126959
• 摩尔折射率: 91.6182 cm^3
• 极化性: 35.211243 Å^3
• 极化表面积: 81.06 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: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.57
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5