2-[4-benzyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methyl-N-(propan-2-yl)acetamide

• ChemBase编号: 669304
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC(=O)N(C(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(N(C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)23(3)18(26)14-25-20(27)24(13-16-7-5-4-6-8-16)19(22-25)17-9-11-21-12-10-17/h4-8,15,17,21H,9-14H2,1-3H3
• InChIKey: UBMYNZQUARNYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-benzyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[4-benzyl-5-oxo-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[4-benzyl-5-oxo-3-(4-piperidinyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.581982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6148207
• LogD (pH = 7.4): -0.96142226
• Log P: 1.6073205
• 摩尔折射率: 104.8708 cm^3
• 极化性: 40.460793 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.24
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 6