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

• ChemBase编号: 714502
• 分子式: C19H20FN7O
• 平均质量: 381.4068032
• 单一同位素质量: 381.17133652
• SMILES: n1n(nnc1c1ccc(cc1)F)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cn1nnc(n1)c1ccc(cc1)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H20FN7O/c1-12-17(16-6-7-21-8-14(16)9-22-12)10-23-18(28)11-27-25-19(24-26-27)13-2-4-15(20)5-3-13/h2-5,9,21H,6-8,10-11H2,1H3,(H,23,28)
• InChIKey: RHTZVMWVGJDKMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193884
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5469373
• LogD (pH = 7.4): 0.053201355
• Log P: 1.5517414
• 摩尔折射率: 125.2609 cm^3
• 极化性: 38.77641 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.14
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5