N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 4663
• 分子式: C21H17ClN4O
• 平均质量: 376.83888
• 单一同位素质量: 376.10908886
• SMILES: c1(cccc(c1)c1c[nH]nc1c1c[nH]c(c1)C(=O)NCc1ccccc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1c[nH]nc1c1c[nH]c(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
• InChIKey: PDJZASCRQRBYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
• 别名: N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE

登记号

• PubChem SID: 99443481; 160968095
• PubChem CID: 10134160

理论计算性质

JChem

• Acid pKa: 11.607928
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.3603907
• LogD (pH = 7.4): 4.3604236
• Log P: 4.3604503
• 摩尔折射率: 107.6746 cm^3
• 极化性: 42.91096 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.46
• LOG S: -5.16
• 溶解度: 2.60e-03 g/l

详细说明

DrugBank - DB07010

Drug information: experimental