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

• ChemBase编号: 530309
• 分子式: C17H13Cl2N5
• 平均质量: 358.22462
• 单一同位素质量: 357.0548008
• SMILES: c1(c2c(c(nc(c3c(cc(cc3)Cl)Cl)c2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H13Cl2N5/c1-9-14(8-22-24(9)2)12-6-16(23-17(21)13(12)7-20)11-4-3-10(18)5-15(11)19/h3-6,8H,1-2H3,(H2,21,23)
• InChIKey: RBEIRHJLYBARFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,4-dichlorophenyl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,4-dichlorophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,4-dichlorophenyl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.12907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8927662
• LogD (pH = 7.4): 3.89301
• Log P: 3.893013
• 摩尔折射率: 108.1997 cm^3
• 极化性: 38.380257 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.74
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2