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

• ChemBase编号: 440778
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H19N5O/c1-14-12-15-6-2-3-8-19(15)25(14)11-10-22-20(26)18-13-17(23-24-18)16-7-4-5-9-21-16/h2-9,12-13H,10-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: BPFRXWFLPRTRNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.857555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7965162
• LogD (pH = 7.4): 2.7822053
• Log P: 2.7967212
• 摩尔折射率: 101.0552 cm^3
• 极化性: 40.321384 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.37
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5