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

• ChemBase编号: 498840
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(nn(c1=O)CCn1cccc1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCn2cccc2)nc(n1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H23N5O/c25-19-23(15-14-22-12-4-5-13-22)21-18(16-8-10-20-11-9-16)24(19)17-6-2-1-3-7-17/h1-7,12-13,16,20H,8-11,14-15H2
• InChIKey: DLNAXYLEJCICFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-4-yl)-1-[2-(1H-pyrrol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(piperidin-4-yl)-2-[2-(pyrrol-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-piperidin-4-yl-2-[2-(1H-pyrrol-1-yl)ethyl]-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): -0.46782947
• LogD (pH = 7.4): 0.18558142
• Log P: 2.754311
• 摩尔折射率: 96.9127 cm^3
• 极化性: 37.32692 Å^3
• 极化表面积: 52.87 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: 1
• Log P: 1.09
• LOG S: -2.59
• 极化表面积: 56.78 Å^2
• 可自由旋转的化学键: 5