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

• ChemBase编号: 386355
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCn1cccc1)c1ccccc1
• Canonical SMILES: O=c1n(CCn2cccc2)nc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H25N5O/c26-20-24(15-14-23-12-4-5-13-23)22-19(16-17-8-10-21-11-9-17)25(20)18-6-2-1-3-7-18/h1-7,12-13,17,21H,8-11,14-16H2
• InChIKey: BNKXKITUMIPNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-4-ylmethyl)-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-ylmethyl)-2-[2-(pyrrol-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-(piperidin-4-ylmethyl)-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): -0.2886506
• LogD (pH = 7.4): 0.16834186
• Log P: 2.9429126
• 摩尔折射率: 101.4878 cm^3
• 极化性: 39.169163 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: 2.86
• LOG S: -4.2
• 极化表面积: 56.78 Å^2
• 可自由旋转的化学键: 6