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

• ChemBase编号: 377070
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(nc(c(c1C)c1nc(c(c(c1)c1cocc1)C#N)N)C)C(CC(=O)O)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccoc1)c1c(C)nn(c1C)C(CC(=O)O)C
• InChI: InChI=1S/C19H19N5O3/c1-10(6-17(25)26)24-12(3)18(11(2)23-24)16-7-14(13-4-5-27-9-13)15(8-20)19(21)22-16/h4-5,7,9-10H,6H2,1-3H3,(H2,21,22)(H,25,26)
• InChIKey: XJMAOFZSTUAVDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2420163
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7806911
• LogD (pH = 7.4): -0.9361398
• Log P: 1.8449775
• 摩尔折射率: 110.8978 cm^3
• 极化性: 39.38467 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: 3.01
• LOG S: -4.3
• 极化表面积: 130.96 Å^2
• 可自由旋转的化学键: 5