N-[2-(2-methyl-1H-indol-1-yl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 654944
• 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)c1ccncc1)C(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H19N5O/c1-14-12-16-4-2-3-5-19(16)25(14)11-10-22-20(26)18-13-17(23-24-18)15-6-8-21-9-7-15/h2-9,12-13H,10-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: QDRONIOLSGPNBB-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-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.338198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4019003
• LogD (pH = 7.4): 2.4059012
• Log P: 2.4108708
• 摩尔折射率: 101.4272 cm^3
• 极化性: 40.31261 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: 1.89
• LOG S: -3.33
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5