6-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 502678
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1n[nH]c2c1CCC2
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H15N5O2/c1-24-16-10(8-18)7-12-13(19-16)5-6-22(17(12)23)9-15-11-3-2-4-14(11)20-21-15/h5-7H,2-4,9H2,1H3,(H,20,21)
• InChIKey: FYYKMTGASSCRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-5-oxo-6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.414477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7385752
• LogD (pH = 7.4): 1.7386837
• Log P: 1.7386851
• 摩尔折射率: 88.9173 cm^3
• 极化性: 32.328487 Å^3
• 极化表面积: 94.9 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.18
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 3