2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 848176
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c([nH]nc1C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cc1[nH]nc(n1)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H20N6O/c1-9-13(12-3-4-16-6-11(12)7-17-9)8-18-15(22)5-14-19-10(2)20-21-14/h7,16H,3-6,8H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: GNTYULZQDORNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.813896
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1846166
• LogD (pH = 7.4): -1.6781745
• Log P: -1.359623
• 摩尔折射率: 84.6524 cm^3
• 极化性: 31.462667 Å^3
• 极化表面积: 95.59 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: 5
• 质子供体: 3
• Log P: -1.56
• LOG S: -0.07
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4