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

• ChemBase编号: 342202
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(cnnc1)c1ccc(C(=O)NCc2c3c(cnc2C)CNCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H20N6O/c1-13-18(17-6-7-20-8-15(17)9-21-13)10-22-19(26)14-2-4-16(5-3-14)25-11-23-24-12-25/h2-5,9,11-12,20H,6-8,10H2,1H3,(H,22,26)
• InChIKey: LMAOEPDKJMDQLU-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-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.956143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9422958
• LogD (pH = 7.4): -1.4099191
• Log P: 0.0866832
• 摩尔折射率: 111.8025 cm^3
• 极化性: 37.901688 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -1.93
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4