N-[4-(4-methoxyphenyl)butan-2-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 649650
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(NC(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C20H24N4O2/c1-14(6-7-15-8-10-16(26-3)11-9-15)21-20(25)18-13-17(22-23-18)19-5-4-12-24(19)2/h4-5,8-14H,6-7H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: ZMELRZVSEQMPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-methoxyphenyl)butan-2-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[4-(4-methoxyphenyl)butan-2-yl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)-1-methylpropyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.374048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2449234
• LogD (pH = 7.4): 3.2405176
• Log P: 3.244991
• 摩尔折射率: 102.7458 cm^3
• 极化性: 39.869762 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7