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

• ChemBase编号: 499343
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2ccc(N3CCCC3)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-3-26-20(22-23(2)21(26)27)18-10-14-24(15-11-18)16-17-6-8-19(9-7-17)25-12-4-5-13-25/h6-9,18H,3-5,10-16H2,1-2H3
• InChIKey: UVZWVSUHNGZBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{[4-(pyrrolidin-1-yl)phenyl]methyl}piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(4-pyrrolidin-1-ylbenzyl)piperidin-4-yl]-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): -0.28385705
• LogD (pH = 7.4): 1.3007059
• Log P: 2.9692419
• 摩尔折射率: 110.0161 cm^3
• 极化性: 41.4992 Å^3
• 极化表面积: 42.39 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: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.53
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5