2-amino-6-phenyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 355671
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c12c(c3cn(nc3)CC=C)c(c(nc1CCN(C2)c1ccccc1)N)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1c2CN(CCc2nc(c1C#N)N)c1ccccc1
• InChI: InChI=1S/C21H20N6/c1-2-9-27-13-15(12-24-27)20-17(11-22)21(23)25-19-8-10-26(14-18(19)20)16-6-4-3-5-7-16/h2-7,12-13H,1,8-10,14H2,(H2,23,25)
• InChIKey: UAZDFGLANZQNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-phenyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-phenyl-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 4-(1-allyl-1H-pyrazol-4-yl)-2-amino-6-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.412165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0817468
• LogD (pH = 7.4): 3.0857146
• Log P: 3.0857654
• 摩尔折射率: 119.6119 cm^3
• 极化性: 40.92364 Å^3
• 极化表面积: 83.76 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.9
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4