3-{4-[6-amino-5-cyano-4-(5-methylfuran-2-yl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}butanoic acid

• ChemBase编号: 347769
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(nc(c(c1C)c1nc(c(c(c2oc(cc2)C)c1)C#N)N)C)C(CC(=O)O)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)C)c1c(C)nn(c1C)C(CC(=O)O)C
• InChI: InChI=1S/C20H21N5O3/c1-10(7-18(26)27)25-13(4)19(12(3)24-25)16-8-14(15(9-21)20(22)23-16)17-6-5-11(2)28-17/h5-6,8,10H,7H2,1-4H3,(H2,22,23)(H,26,27)
• InChIKey: FEYYENQJSCJRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[6-amino-5-cyano-4-(5-methylfuran-2-yl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}butanoic acid
• IUPAC传统名: 3-{4-[6-amino-5-cyano-4-(5-methylfuran-2-yl)pyridin-2-yl]-3,5-dimethylpyrazol-1-yl}butanoic acid
• 别名: 3-{4-[6-amino-5-cyano-4-(5-methyl-2-furyl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}butanoic acid

理论计算性质

JChem

• Acid pKa: 4.2140207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.872609
• LogD (pH = 7.4): -0.83645624
• Log P: 1.9536918
• 摩尔折射率: 115.925 cm^3
• 极化性: 41.1522 Å^3
• 极化表面积: 130.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.93
• 极化表面积: 130.96 Å^2
• 可自由旋转的化学键: 5