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

• ChemBase编号: 505814
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc(on1)Cn1nccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1cccn1)CCNC2
• InChI: InChI=1S/C15H16N6O/c1-10-14(12-3-5-16-7-11(12)8-17-10)15-19-13(22-20-15)9-21-6-2-4-18-21/h2,4,6,8,16H,3,5,7,9H2,1H3
• InChIKey: KMJWLTLIBAJXIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1997972
• LogD (pH = 7.4): -0.6395296
• Log P: 0.9068028
• 摩尔折射率: 103.9204 cm^3
• 极化性: 30.99822 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.43
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3