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

• ChemBase编号: 647983
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c2c(c(nc(c2)c2cc3c(OCO3)cc2)N)C#N)c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H17N5O3/c1-11-15(9-24(23-11)4-5-25)13-7-16(22-19(21)14(13)8-20)12-2-3-17-18(6-12)27-10-26-17/h2-3,6-7,9,25H,4-5,10H2,1H3,(H2,21,22)
• InChIKey: CBFKAQQAEPIDJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400469
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.549128
• LogD (pH = 7.4): 1.5498546
• Log P: 1.5498639
• 摩尔折射率: 110.0911 cm^3
• 极化性: 39.558197 Å^3
• 极化表面积: 119.21 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: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.22
• 极化表面积: 119.21 Å^2
• 可自由旋转的化学键: 4