1-[(6-methylpyridin-2-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 830522
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(ccc1)C)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C21H25N5O/c1-16-6-5-7-18(23-16)15-25-21(27)26(19-8-3-2-4-9-19)20(24-25)14-17-10-12-22-13-11-17/h2-9,17,22H,10-15H2,1H3
• InChIKey: HRSHVICRAUZXJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6824906
• LogD (pH = 7.4): -0.21740068
• Log P: 2.5572743
• 摩尔折射率: 104.2683 cm^3
• 极化性: 40.484035 Å^3
• 极化表面积: 60.83 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.65
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5