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

• ChemBase编号: 657211
• 分子式: C17H18ClN7
• 平均质量: 355.82472
• 单一同位素质量: 355.13122129
• SMILES: c1(c(n(nc1CC)C)Cl)c1c(c(nc(c2c(nn(c2)C)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(CC)nn(c1Cl)C)c1cn(nc1C)C
• InChI: InChI=1S/C17H18ClN7/c1-5-13-15(16(18)25(4)23-13)10-6-14(21-17(20)11(10)7-19)12-8-24(3)22-9(12)2/h6,8H,5H2,1-4H3,(H2,20,21)
• InChIKey: FXEUYBUOUDMARY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.003645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1950407
• LogD (pH = 7.4): 2.1955473
• Log P: 2.1955538
• 摩尔折射率: 120.9596 cm^3
• 极化性: 38.723606 Å^3
• 极化表面积: 98.34 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.75
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3