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

• ChemBase编号: 706604
• 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)C)C1CN(c2ncc(cc2)Cl)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)c1ccc(cn1)Cl
• InChI: InChI=1S/C15H20ClN5O/c1-3-21-14(18-19(2)15(21)22)11-5-4-8-20(10-11)13-7-6-12(16)9-17-13/h6-7,9,11H,3-5,8,10H2,1-2H3
• InChIKey: QFCQKFUJQQOVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-chloropyridin-2-yl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(5-chloropyridin-2-yl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(5-chloropyridin-2-yl)piperidin-3-yl]-4-ethyl-2-methyl-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: 0
• LogD (pH = 5.5): 2.7252073
• LogD (pH = 7.4): 2.7583444
• Log P: 2.758785
• 摩尔折射率: 86.7398 cm^3
• 极化性: 32.515636 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.09
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3