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

• ChemBase编号: 469146
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2c(c(nc(c2)c2cc(O)ccc2)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1cc(nc(c1C#N)N)c1cccc(c1)O)C
• InChI: InChI=1S/C19H19N5O2/c1-11-18(12(2)24(23-11)6-7-25)15-9-17(22-19(21)16(15)10-20)13-4-3-5-14(26)8-13/h3-5,8-9,25-26H,6-7H2,1-2H3,(H2,21,22)
• InChIKey: STRDJEVOBGJAQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3396435
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.820934
• LogD (pH = 7.4): 1.8176745
• Log P: 1.8226265
• 摩尔折射率: 111.4548 cm^3
• 极化性: 39.475227 Å^3
• 极化表面积: 120.98 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: 5
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.41
• 极化表面积: 120.98 Å^2
• 可自由旋转的化学键: 4