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

• ChemBase编号: 752057
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H18N4O2/c1-12-13-6-3-4-8-17(13)25-18(12)11-20-19(24)15-10-14(21-22-15)16-7-5-9-23(16)2/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: MMXUNDNBJPCWGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3706665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8453352
• LogD (pH = 7.4): 2.840895
• Log P: 2.8454032
• 摩尔折射率: 96.2676 cm^3
• 极化性: 37.975273 Å^3
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.76
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 4