4-phenyl-3-(piperidin-4-yl)-1-[3-(1H-pyrrol-1-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 829881
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(nn(c1=O)CCCn1cccc1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCCn2cccc2)nc(n1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H25N5O/c26-20-24(16-6-15-23-13-4-5-14-23)22-19(17-9-11-21-12-10-17)25(20)18-7-2-1-3-8-18/h1-5,7-8,13-14,17,21H,6,9-12,15-16H2
• InChIKey: YTEYXTQILAELCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40786973
• LogD (pH = 7.4): 0.24554116
• Log P: 2.8142707
• 摩尔折射率: 101.7781 cm^3
• 极化性: 39.16923 Å^3
• 极化表面积: 52.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 56.78 Å^2
• 可自由旋转的化学键: 6