2,6-diamino-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 353654
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)c(nn(c1)C)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(nc1c1ccccc1)C)CC(CC2)N
• InChI: InChI=1S/C20H20N6/c1-26-11-16(19(25-26)12-5-3-2-4-6-12)18-14-9-13(22)7-8-17(14)24-20(23)15(18)10-21/h2-6,11,13H,7-9,22H2,1H3,(H2,23,24)
• InChIKey: FWOKQFANCGAJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(1-methyl-3-phenylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6997181
• LogD (pH = 7.4): -0.12375996
• Log P: 2.3179321
• 摩尔折射率: 113.8258 cm^3
• 极化性: 40.95205 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.93
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 2