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

• ChemBase编号: 505943
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCn1cccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CCn1cccc1
• InChI: InChI=1S/C16H25N5O/c1-2-20-15(13-14-5-7-17-8-6-14)18-21(16(20)22)12-11-19-9-3-4-10-19/h3-4,9-10,14,17H,2,5-8,11-13H2,1H3
• InChIKey: GPNOEYBIOOFIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-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-ethyl-5-(piperidin-4-ylmethyl)-2-[2-(pyrrol-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-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): -1.5898011
• LogD (pH = 7.4): -1.1328087
• Log P: 1.6417621
• 摩尔折射率: 86.4588 cm^3
• 极化性: 33.276703 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: 1.55
• LOG S: -2.74
• 极化表面积: 56.78 Å^2
• 可自由旋转的化学键: 6