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

• ChemBase编号: 409885
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)C1CC1)C#N)N
• Canonical SMILES: CCn1nc(c(c1C)c1nc(N)c(c(c1)C1CC1)C#N)C
• InChI: InChI=1S/C16H19N5/c1-4-21-10(3)15(9(2)20-21)14-7-12(11-5-6-11)13(8-17)16(18)19-14/h7,11H,4-6H2,1-3H3,(H2,18,19)
• InChIKey: YKKJPJHMCUIZRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.47325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3059497
• LogD (pH = 7.4): 2.3071444
• Log P: 2.3071597
• 摩尔折射率: 95.1826 cm^3
• 极化性: 32.015697 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: 3.58
• LOG S: -4.58
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3