1-methyl-3-(1-{2-[methyl(propan-2-yl)amino]acetyl}piperidin-3-yl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 716143
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CN(C(C)C)C)CCC1)c1ccccc1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)22(3)14-18(26)24-12-8-9-16(13-24)19-21-23(4)20(27)25(19)17-10-6-5-7-11-17/h5-7,10-11,15-16H,8-9,12-14H2,1-4H3
• InChIKey: CAYPJCRTJJBNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-{2-[methyl(propan-2-yl)amino]acetyl}piperidin-3-yl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{2-[isopropyl(methyl)amino]acetyl}piperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(N-isopropyl-N-methylglycyl)piperidin-3-yl]-2-methyl-4-phenyl-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: 0
• LogD (pH = 5.5): -0.43871868
• LogD (pH = 7.4): 1.3304781
• Log P: 2.0797613
• 摩尔折射率: 105.1765 cm^3
• 极化性: 40.446453 Å^3
• 极化表面积: 59.46 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: 0
• Log P: 0.65
• LOG S: -2.46
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5