N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 395742
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1[nH]nc(c1)c1ccccn1)c([nH]2)C
• InChI: InChI=1S/C21H18N6O/c1-13-15(16-10-14(12-22)5-6-17(16)25-13)7-9-24-21(28)20-11-19(26-27-20)18-4-2-3-8-23-18/h2-6,8,10-11,25H,7,9H2,1H3,(H,24,28)(H,26,27)
• InChIKey: NLTSZRRZJZWIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.858699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6403503
• LogD (pH = 7.4): 2.6260765
• Log P: 2.6405547
• 摩尔折射率: 107.1587 cm^3
• 极化性: 42.13108 Å^3
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.54
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 5