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

• ChemBase编号: 646180
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2ncc(cc2)Cl)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H20ClN5O2/c1-3-22-14(19-20(2)16(22)24)11-6-8-21(9-7-11)15(23)13-5-4-12(17)10-18-13/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: MEKRVJUAOZKRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-chloropyridine-2-carbonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(5-chloropyridine-2-carbonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-chloropyridin-2-yl)carbonyl]piperidin-4-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): 1.5842186
• LogD (pH = 7.4): 1.5842189
• Log P: 1.5842189
• 摩尔折射率: 90.6515 cm^3
• 极化性: 34.276955 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.51
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3