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

• ChemBase编号: 763776
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: N1(C(=O)CCn2nc(cc2)C)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)CCn1ccc(n1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H24N6O2/c1-16-8-13-25(24-16)14-9-20(28)26-11-3-7-19(26)21(29)23-17-5-2-6-18(15-17)27-12-4-10-22-27/h2,4-6,8,10,12-13,15,19H,3,7,9,11,14H2,1H3,(H,23,29)
• InChIKey: XIQDLKJIVDLJJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.15129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5026071
• LogD (pH = 7.4): 1.5037241
• Log P: 1.5037391
• 摩尔折射率: 121.9624 cm^3
• 极化性: 41.982517 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.41
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6