5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 423541
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(C(=O)N(C2CC2)CC#Cc2ccccc2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N(C1CC1)CC#Cc1ccccc1)C)C(=O)C
• InChI: InChI=1S/C21H22N2O2/c1-14-19(15(2)22-20(14)16(3)24)21(25)23(18-11-12-18)13-7-10-17-8-5-4-6-9-17/h4-6,8-9,18,22H,11-13H2,1-3H3
• InChIKey: MPOXBBILQVDNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.438177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2056353
• LogD (pH = 7.4): 3.205632
• Log P: 3.2056353
• 摩尔折射率: 97.6155 cm^3
• 极化性: 36.947422 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.65
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6