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

• ChemBase编号: 520150
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: n1n(cc(c1)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)NCCc1cnn(c1)C
• InChI: InChI=1S/C26H30N4O2/c1-30-19-21(18-28-30)13-16-27-24(31)11-14-26(15-12-25(32)29-26)17-20-7-9-23(10-8-20)22-5-3-2-4-6-22/h2-10,18-19H,11-17H2,1H3,(H,27,31)(H,29,32)
• InChIKey: UWSILZUQDNIFIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.925569
• LogD (pH = 7.4): 2.92567
• Log P: 2.9256713
• 摩尔折射率: 136.8504 cm^3
• 极化性: 49.553284 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: 2.52
• LOG S: -4.56
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9