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

• ChemBase编号: 564424
• 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)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)Cc1ccn(c1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N5O2/c1-24-12-8-16(15-24)13-20(27)25-10-3-7-19(25)21(28)23-17-5-2-6-18(14-17)26-11-4-9-22-26/h2,4-6,8-9,11-12,14-15,19H,3,7,10,13H2,1H3,(H,23,28)
• InChIKey: JOQSZPMWFSDOFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.151283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1707642
• LogD (pH = 7.4): 2.1708198
• Log P: 2.1708212
• 摩尔折射率: 108.6466 cm^3
• 极化性: 41.03177 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: -5.48
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5