2-amino-6-cyclohexyl-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 603273
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2c(c(nc(c2)C2CCCCC2)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)C1CCCCC1)C
• InChI: InChI=1S/C18H23N5O/c1-12-16(11-23(22-12)7-8-24)14-9-17(13-5-3-2-4-6-13)21-18(20)15(14)10-19/h9,11,13,24H,2-8H2,1H3,(H2,20,21)
• InChIKey: DDGZWQPRMAWGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclohexyl-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclohexyl-4-[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclohexyl-4-[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.400523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1358564
• LogD (pH = 7.4): 2.1383946
• Log P: 2.138427
• 摩尔折射率: 105.3537 cm^3
• 极化性: 36.39122 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.68
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4