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

• ChemBase编号: 569985
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H23N7O/c1-11-15(13-5-6-18-8-12(13)9-19-11)10-20-17(25)14-4-2-3-7-24-16(14)21-22-23-24/h9,14,18H,2-8,10H2,1H3,(H,20,25)
• InChIKey: GDKBBEVNHZQEDI-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-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.915259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.049113
• LogD (pH = 7.4): -1.5168755
• Log P: -0.020262746
• 摩尔折射率: 106.688 cm^3
• 极化性: 35.409565 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: -1.56
• LOG S: -0.37
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 3