2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 699193
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c1(c2c(c(nc(c2C)c2ccccc2)N)C#N)cn(nc1)CC
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn(c1)CC)C)c1ccccc1
• InChI: InChI=1S/C18H17N5/c1-3-23-11-14(10-21-23)16-12(2)17(13-7-5-4-6-8-13)22-18(20)15(16)9-19/h4-8,10-11H,3H2,1-2H3,(H2,20,22)
• InChIKey: HVOAPTDBCUPTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethylpyrazol-4-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-5-methyl-6-phenylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3548295
• LogD (pH = 7.4): 3.355582
• Log P: 3.3555915
• 摩尔折射率: 103.2302 cm^3
• 极化性: 36.564537 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.89
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3