N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 604876
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1nnc3n1CCCCC3)CCNC2
• InChI: InChI=1S/C18H24N6O/c1-12-15(14-6-7-19-9-13(14)10-20-12)11-21-18(25)17-23-22-16-5-3-2-4-8-24(16)17/h10,19H,2-9,11H2,1H3,(H,21,25)
• InChIKey: IGEWUOJHSJSQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.216796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9834375
• LogD (pH = 7.4): -1.4511231
• Log P: 0.045474667
• 摩尔折射率: 97.7208 cm^3
• 极化性: 35.983498 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.7
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3