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

• ChemBase编号: 853473
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(nnnc1)C(C(=O)NCc1c2c(cnc1C)CNCC2)c1ccccc1
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N7O/c1-13-17(16-7-8-20-9-15(16)10-21-13)11-22-19(27)18(26-12-23-24-25-26)14-5-3-2-4-6-14/h2-6,10,12,18,20H,7-9,11H2,1H3,(H,22,27)
• InChIKey: ZURJSVSCJQLQNC-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]-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenyl-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenyl-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.736209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6085832
• LogD (pH = 7.4): -1.0763451
• Log P: 0.42026606
• 摩尔折射率: 114.3008 cm^3
• 极化性: 38.419556 Å^3
• 极化表面积: 97.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -2.13
• 极化表面积: 97.62 Å^2