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

• ChemBase编号: 587150
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(nn(c1=O)Cc1nc(ccc1)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H23N5O/c1-15-7-5-9-17(22-15)14-24-20(26)25(18-10-3-2-4-11-18)19(23-24)16-8-6-12-21-13-16/h2-5,7,9-11,16,21H,6,8,12-14H2,1H3
• InChIKey: HYMHVMICORQRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(6-methylpyridin-2-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-5-(3-piperidinyl)-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): -0.61912435
• LogD (pH = 7.4): 0.64052266
• Log P: 2.5245802
• 摩尔折射率: 99.5392 cm^3
• 极化性: 38.641636 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.07
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4