N-(2,3-dihydro-1H-inden-2-yl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 611010
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4O/c1-22-8-4-7-17(22)15-11-16(21-20-15)18(23)19-14-9-12-5-2-3-6-13(12)10-14/h2-8,11,14H,9-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: AHFLIHZUGFNKFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.37321
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6411064
• LogD (pH = 7.4): 2.636692
• Log P: 2.641174
• 摩尔折射率: 90.2426 cm^3
• 极化性: 34.7851 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 1.79
• LOG S: -2.96
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3