3-[6-amino-5-cyano-4-(1-ethyl-1H-indol-6-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 721143
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c1(cc(n[nH]1)c1nc(c(c(c2cc3n(ccc3cc2)CC)c1)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc2c(c1)n(CC)cc2)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C20H16N6O2/c1-2-26-6-5-11-3-4-12(7-18(11)26)13-8-15(23-19(22)14(13)10-21)16-9-17(20(27)28)25-24-16/h3-9H,2H2,1H3,(H2,22,23)(H,24,25)(H,27,28)
• InChIKey: NRCZYYMSURYZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-amino-5-cyano-4-(1-ethyl-1H-indol-6-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-[6-amino-5-cyano-4-(1-ethylindol-6-yl)pyridin-2-yl]-2H-pyrazole-3-carboxylic acid
• 别名: 3-[6-amino-5-cyano-4-(1-ethyl-1H-indol-6-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

理论计算性质

JChem

• Log P: 3.0043666
• 摩尔折射率: 105.7179 cm^3
• 极化性: 42.285686 Å^3
• 极化表面积: 133.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.4828649
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.99565405
• LogD (pH = 7.4): -0.37550554

Provided by Chembridge

• Log P: 3.39
• LOG S: -5.08
• 极化表面积: 133.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3