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

• ChemBase编号: 640220
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)Nc1c2c([nH]c1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H15N5O/c1-22-8-4-7-16(22)13-9-14(21-20-13)17(23)19-15-10-18-12-6-3-2-5-11(12)15/h2-10,18H,1H3,(H,19,23)(H,20,21)
• InChIKey: NVTFBOJULLUYFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064455
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6445925
• LogD (pH = 7.4): 2.6356406
• Log P: 2.6447148
• 摩尔折射率: 90.5401 cm^3
• 极化性: 35.407234 Å^3
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.36
• LOG S: -4.3
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 3