1-(1-methyl-1H-pyrazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 602513
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(n4nccc4)ccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccnn1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N6O2/c1-23-17(8-10-20-23)19(27)24-11-3-7-16(24)18(26)22-14-5-2-6-15(13-14)25-12-4-9-21-25/h2,4-6,8-10,12-13,16H,3,7,11H2,1H3,(H,22,26)
• InChIKey: GTFGDUJJCWIGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2-methylpyrazole-3-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.14418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2348852
• LogD (pH = 7.4): 1.2349552
• Log P: 1.2349569
• 摩尔折射率: 113.7206 cm^3
• 极化性: 38.099213 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.01
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4