2-[1-(4-chloro-2-methylphenyl)-5-[(2-oxopiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 327824
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(cc(cc1)Cl)C)CN1C(=O)CCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CN1CCCCC1=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C17H20ClN5O2/c1-11-8-12(18)5-6-13(11)23-16(20-15(21-23)9-14(19)24)10-22-7-3-2-4-17(22)25/h5-6,8H,2-4,7,9-10H2,1H3,(H2,19,24)
• InChIKey: UPIHLKIJMYMRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chloro-2-methylphenyl)-5-[(2-oxopiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(4-chloro-2-methylphenyl)-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(4-chloro-2-methylphenyl)-5-[(2-oxopiperidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.124166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.954001
• LogD (pH = 7.4): 1.9540058
• Log P: 1.954006
• 摩尔折射率: 95.8677 cm^3
• 极化性: 36.60086 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.26
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5