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

• ChemBase编号: 836039
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1(nc(c(c1C)c1nc(c(c(c1)c1cnccc1)C#N)N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C18H16N6O2/c1-10-17(11(2)24(23-10)9-16(25)26)15-6-13(12-4-3-5-21-8-12)14(7-19)18(20)22-15/h3-6,8H,9H2,1-2H3,(H2,20,22)(H,25,26)
• InChIKey: ZWKIUAPYIXJNJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.546187
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.75945526
• LogD (pH = 7.4): -2.226548
• Log P: 0.04406519
• 摩尔折射率: 107.1093 cm^3
• 极化性: 37.93538 Å^3
• 极化表面积: 130.71 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: 2.04
• LOG S: -3.35
• 极化表面积: 130.71 Å^2
• 可自由旋转的化学键: 4