ethyl 2-amino-3-cyano-4-(3-ethyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydroquinoline-6-carboxylate

• ChemBase编号: 647495
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2c(c(nc3c2CC(C(=O)OCC)CC3)N)C#N)[nH]nc(c1)CC
• Canonical SMILES: CCOC(=O)C1CCc2c(C1)c(c1[nH]nc(c1)CC)c(c(n2)N)C#N
• InChI: InChI=1S/C18H21N5O2/c1-3-11-8-15(23-22-11)16-12-7-10(18(24)25-4-2)5-6-14(12)21-17(20)13(16)9-19/h8,10H,3-7H2,1-2H3,(H2,20,21)(H,22,23)
• InChIKey: GMMZGWOCDOWYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-3-cyano-4-(3-ethyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydroquinoline-6-carboxylate
• IUPAC传统名: ethyl 2-amino-3-cyano-4-(5-ethyl-2H-pyrazol-3-yl)-5,6,7,8-tetrahydroquinoline-6-carboxylate
• 别名: ethyl 2-amino-3-cyano-4-(3-ethyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydroquinoline-6-carboxylate

理论计算性质

JChem

• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.571837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1308331
• LogD (pH = 7.4): 2.1321177
• Log P: 2.1321344
• 摩尔折射率: 95.3721 cm^3
• 极化性: 36.684147 Å^3

Provided by Chembridge

• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.78