2-amino-6-cyclopentyl-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-methylpyridine-3-carbonitrile

• ChemBase编号: 686706
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(c(nc(c2C)C2CCCC2)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1c(C)c(nc(c1C#N)N)C1CCCC1)C
• InChI: InChI=1S/C19H25N5O/c1-11-16(17-12(2)23-24(8-9-25)13(17)3)15(10-20)19(21)22-18(11)14-6-4-5-7-14/h14,25H,4-9H2,1-3H3,(H2,21,22)
• InChIKey: PJDSBHXUSFQYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4000542
• LogD (pH = 7.4): 2.4067552
• Log P: 2.4068413
• 摩尔折射率: 110.9436 cm^3
• 极化性: 38.075413 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: 3.69
• LOG S: -5.09
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4