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

• ChemBase编号: 544753
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1(nnnc1)c1ccc(C(=O)NCc2c3c(cnc2C)CNCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H19N7O/c1-12-17(16-6-7-19-8-14(16)9-20-12)10-21-18(26)13-2-4-15(5-3-13)25-11-22-23-24-25/h2-5,9,11,19H,6-8,10H2,1H3,(H,21,26)
• InChIKey: UDJPERCPEOHCLU-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]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.838433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7074487
• LogD (pH = 7.4): -1.175206
• Log P: 0.3213947
• 摩尔折射率: 100.5728 cm^3
• 极化性: 37.033478 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -1.73
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4