2-amino-6-tert-butyl-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 342633
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2c(c(nc(c2)C(C)(C)C)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)C(C)(C)C)C
• InChI: InChI=1S/C17H23N5O/c1-10-15(11(2)22(21-10)6-7-23)12-8-14(17(3,4)5)20-16(19)13(12)9-18/h8,23H,6-7H2,1-5H3,(H2,19,20)
• InChIKey: JBHUUHZEAUXLAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0206964
• LogD (pH = 7.4): 2.0239806
• Log P: 2.0240226
• 摩尔折射率: 103.0036 cm^3
• 极化性: 35.19847 Å^3
• 极化表面积: 100.75 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4