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

• ChemBase编号: 689539
• 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(c2oc(c(c2)C)C)c1)C#N)N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1oc(c(c1)C)C)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C19H19N5O3/c1-9-5-16(27-12(9)4)13-6-15(22-19(21)14(13)7-20)18-10(2)23-24(11(18)3)8-17(25)26/h5-6H,8H2,1-4H3,(H2,21,22)(H,25,26)
• InChIKey: MZNLDWYEDUANDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.017934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.53177637
• LogD (pH = 7.4): -1.1062535
• Log P: 1.807957
• 摩尔折射率: 111.848 cm^3
• 极化性: 39.23259 Å^3
• 极化表面积: 130.96 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: 3.56
• LOG S: -4.77
• 极化表面积: 130.96 Å^2
• 可自由旋转的化学键: 4