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

• ChemBase编号: 405055
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c2cc(C(=O)NCc3c4c(cnc3C)CNCC4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H20N6O/c1-13-18(17-5-6-20-8-15(17)9-21-13)10-22-19(26)14-3-2-4-16(7-14)25-11-23-24-12-25/h2-4,7,9,11-12,20H,5-6,8,10H2,1H3,(H,22,26)
• InChIKey: VSEPXJBVAOSHEM-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]-3-(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]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.92992
• 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: 37.90211 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