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

• ChemBase编号: 335468
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCCn1nccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CCCn1cccn1
• InChI: InChI=1S/C16H26N6O/c1-2-21-15(13-14-5-8-17-9-6-14)19-22(16(21)23)12-4-11-20-10-3-7-18-20/h3,7,10,14,17H,2,4-6,8-9,11-13H2,1H3
• InChIKey: NHGVDHVHWRRGGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4056773
• LogD (pH = 7.4): -1.9485508
• Log P: 0.82602173
• 摩尔折射率: 100.5721 cm^3
• 极化性: 34.228672 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.38
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 7