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

• ChemBase编号: 624065
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(cc(n1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(C)nc(n1)Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C21H26N6O/c1-15-12-16(2)24-19(23-15)14-26-21(28)27(18-6-4-3-5-7-18)20(25-26)13-17-8-10-22-11-9-17/h3-7,12,17,22H,8-11,13-14H2,1-2H3
• InChIKey: KCGZRMBDYMCWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(4,6-dimethylpyrimidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2205682
• LogD (pH = 7.4): 0.32079795
• Log P: 3.1345987
• 摩尔折射率: 107.7139 cm^3
• 极化性: 41.35661 Å^3
• 极化表面积: 73.72 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: 1
• Log P: 2.0
• LOG S: -3.67
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5