1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 818064
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCC1(Cn2c(ncc2)C)CC1)C
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H24N4O/c1-16-22-12-13-25(16)15-21(10-11-21)14-23-20(26)19-9-8-18(24(19)2)17-6-4-3-5-7-17/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,23,26)
• InChIKey: LBQORQNITAYHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-5-phenylpyrrole-2-carboxamide
• 别名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7856
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.423897
• LogD (pH = 7.4): 2.1928926
• Log P: 2.4362507
• 摩尔折射率: 102.7835 cm^3
• 极化性: 40.240593 Å^3
• 极化表面积: 51.85 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: 2.84
• LOG S: -4.17
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6