N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 346155
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C18H20N6O2/c1-24(12-13-6-3-2-4-7-13)17-14(8-5-9-19-17)11-20-16(25)10-15-21-18(26)23-22-15/h2-9H,10-12H2,1H3,(H,20,25)(H2,21,22,23,26)
• InChIKey: DZNDEGHFFPDKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.46952
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9938597
• LogD (pH = 7.4): 1.6263006
• Log P: 1.6828787
• 摩尔折射率: 98.039 cm^3
• 极化性: 36.620583 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.34
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 7