6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 600283
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H19N5O2/c1-18(2,3)15-8-12(21-22-15)10-23-6-5-14-13(17(23)24)7-11(9-19)16(20-14)25-4/h5-8H,10H2,1-4H3,(H,21,22)
• InChIKey: BAFLEGFKSIEIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.404651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7357812
• LogD (pH = 7.4): 2.7363346
• Log P: 2.7363417
• 摩尔折射率: 94.6982 cm^3
• 极化性: 34.955967 Å^3
• 极化表面积: 94.9 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: 1
• Log P: 3.35
• LOG S: -4.79
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 4