N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 449006
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-18(15-8-4-3-5-9-15)22-23(2)19(14)21-20(25)24-12-6-10-16(24)17-11-7-13-26-17/h3-5,7-9,11,13,16H,6,10,12H2,1-2H3,(H,21,25)
• InChIKey: BHZSCHUXEYBFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-5-phenylpyrazol-3-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
• 别名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-2-(2-furyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7196865
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.638634
• LogD (pH = 7.4): 3.6386943
• Log P: 3.6386952
• 摩尔折射率: 111.5679 cm^3
• 极化性: 38.87688 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.37
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3