N-(6-chloropyridin-3-yl)-4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 733965
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)Nc2cnc(Cl)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)Nc2ccc(nc2)Cl)nn(c1=O)C
• InChI: InChI=1S/C17H23ClN6O2/c1-3-24-15(21-22(2)17(24)26)10-12-6-8-23(9-7-12)16(25)20-13-4-5-14(18)19-11-13/h4-5,11-12H,3,6-10H2,1-2H3,(H,20,25)
• InChIKey: NBCRYJICCTZGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
• 别名: N-(6-chloropyridin-3-yl)-4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.120046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6606693
• LogD (pH = 7.4): 1.6606638
• Log P: 1.6606717
• 摩尔折射率: 101.1212 cm^3
• 极化性: 37.49357 Å^3
• 极化表面积: 81.14 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: 1.71
• LOG S: -3.42
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4