1-[(6-chloropyridin-2-yl)methyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 843734
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: n1(c(nn(c1=O)Cc1nc(Cl)ccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cccc(n1)Cl)C1CCCNC1
• InChI: InChI=1S/C15H20ClN5O/c1-2-20-14(11-5-4-8-17-9-11)19-21(15(20)22)10-12-6-3-7-13(16)18-12/h3,6-7,11,17H,2,4-5,8-10H2,1H3
• InChIKey: FYUXWZKQOQSAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-2-yl)methyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(6-chloropyridin-2-yl)methyl]-4-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(6-chloropyridin-2-yl)methyl]-4-ethyl-5-piperidin-3-yl-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): -1.2193353
• LogD (pH = 7.4): 0.031834014
• Log P: 1.9162815
• 摩尔折射率: 85.7848 cm^3
• 极化性: 32.944508 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.62
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4