1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 473483
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)Cc2cn(cc2)C)C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)Cc1ccn(c1)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H23N5O2/c1-24-13-9-16(15-24)14-20(27)25-11-2-4-19(25)21(28)23-17-5-7-18(8-6-17)26-12-3-10-22-26/h3,5-10,12-13,15,19H,2,4,11,14H2,1H3,(H,23,28)
• InChIKey: YMQGPXIPGVYAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[2-(1-methylpyrrol-3-yl)acetyl]-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.340098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1707642
• LogD (pH = 7.4): 2.1708205
• Log P: 2.1708212
• 摩尔折射率: 108.6466 cm^3
• 极化性: 41.029964 Å^3
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.54
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5