N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 454062
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: n1(nc(cc1C)C)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O2/c1-20-18-21(2)31(30-20)17-16-28-25(32)12-14-27(15-13-26(33)29-27)19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-11,18H,12-17,19H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: SFFUHPGWBMLRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.191919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0422096
• LogD (pH = 7.4): 3.0451517
• Log P: 3.0451894
• 摩尔折射率: 141.313 cm^3
• 极化性: 51.319424 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -5.19
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9