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

• ChemBase编号: 496425
• 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)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCn2cccc2)nc(n1c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C19H23N5O/c25-19-23(14-13-22-11-4-5-12-22)21-18(16-7-6-10-20-15-16)24(19)17-8-2-1-3-9-17/h1-5,8-9,11-12,16,20H,6-7,10,13-15H2
• InChIKey: SPHCQFPYHCOGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-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-3-yl)-2-[2-(pyrrol-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-piperidin-3-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): -0.22528435
• LogD (pH = 7.4): 1.0262651
• Log P: 2.9102185
• 摩尔折射率: 96.7587 cm^3
• 极化性: 37.326912 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: 1.13
• LOG S: -2.62
• 极化表面积: 56.78 Å^2
• 可自由旋转的化学键: 5