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

• ChemBase编号: 621199
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c1C)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c(C)n[nH]c1C)C)c1ccccc1
• InChI: InChI=1S/C18H17N5/c1-10-15(16-11(2)22-23-12(16)3)14(9-19)18(20)21-17(10)13-7-5-4-6-8-13/h4-8H,1-3H3,(H2,20,21)(H,22,23)
• InChIKey: IMCVCXGHROSBIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.906506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2031949
• LogD (pH = 7.4): 3.2060032
• Log P: 3.2060392
• 摩尔折射率: 93.0068 cm^3
• 极化性: 36.48164 Å^3
• 极化表面积: 91.38 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: 3
• 质子供体: 2
• Log P: 4.3
• LOG S: -5.35
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2