5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 836038
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(c2c([nH]nc2C)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1c(C)n[nH]c1C)CCNC2
• InChI: InChI=1S/C16H18N6O/c1-8-14(12-4-5-17-6-11(12)7-18-8)15-19-16(23-22-15)13-9(2)20-21-10(13)3/h7,17H,4-6H2,1-3H3,(H,20,21)
• InChIKey: WBBBMEGNPNPHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 9.599757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7185954
• LogD (pH = 7.4): -0.15994066
• Log P: 1.0003005
• 摩尔折射率: 109.6076 cm^3
• 极化性: 33.45182 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.17
• LOG S: -1.9
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 2