N-[3-(ethylcarbamoyl)-2-methylphenyl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 426654
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)Nc1c(c(C(=O)NCC)ccc1)C
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)N1CCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C20H25N5O3/c1-3-21-18(26)15-6-4-7-16(14(15)2)23-20(28)25-12-10-24(11-13-25)19(27)17-8-5-9-22-17/h4-9,22H,3,10-13H2,1-2H3,(H,21,26)(H,23,28)
• InChIKey: ZKAUOXUXTJIHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(ethylcarbamoyl)-2-methylphenyl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(ethylcarbamoyl)-2-methylphenyl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• 别名: N-{3-[(ethylamino)carbonyl]-2-methylphenyl}-4-(1H-pyrrol-2-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.137318
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1973817
• LogD (pH = 7.4): 1.1973813
• Log P: 1.1973821
• 摩尔折射率: 108.7841 cm^3
• 极化性: 39.597298 Å^3
• 极化表面积: 97.54 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: 3
• Log P: -0.94
• LOG S: -2.5
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 4