methyl 4-[2-amino-3-cyano-6-(1H-indol-3-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 699575
• 分子式: C19H14N6O2
• 平均质量: 358.35346
• 单一同位素质量: 358.11782372
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c2c[nH]c3c2cccc3)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]nc1C(=O)OC)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H14N6O2/c1-27-19(26)17-14(9-23-25-17)11-6-16(24-18(21)12(11)7-20)13-8-22-15-5-3-2-4-10(13)15/h2-6,8-9,22H,1H3,(H2,21,24)(H,23,25)
• InChIKey: DHGAKZXOGDHGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-3-cyano-6-(1H-indol-3-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-[2-amino-3-cyano-6-(1H-indol-3-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate
• 别名: methyl 4-[2-amino-3-cyano-6-(1H-indol-3-yl)pyridin-4-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.171494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6497154
• LogD (pH = 7.4): 2.649046
• Log P: 2.6497755
• 摩尔折射率: 100.9642 cm^3
• 极化性: 40.792103 Å^3
• 极化表面积: 133.47 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: 5
• 质子供体: 3
• Log P: 2.32
• LOG S: -4.06
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 4