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

• ChemBase编号: 701713
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N5O/c1-24-10-4-7-18(24)16-11-17(23-22-16)19(25)20-9-8-13-12-21-15-6-3-2-5-14(13)15/h2-7,10-12,21H,8-9H2,1H3,(H,20,25)(H,22,23)
• InChIKey: PXBITPPTHWDYNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377362
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6402133
• LogD (pH = 7.4): 2.635841
• Log P: 2.6402805
• 摩尔折射率: 98.3493 cm^3
• 极化性: 38.904575 Å^3
• 极化表面积: 78.5 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: 2
• 质子供体: 3
• Log P: 1.42
• LOG S: -2.84
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 5