N-[(3S,4R)-4-(4-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 719082
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C20H26N4O2/c1-14-6-8-17(9-7-14)18-12-24(13-19(18)23-15(2)25)20(26)5-3-4-16-10-21-22-11-16/h6-11,18-19H,3-5,12-13H2,1-2H3,(H,21,22)(H,23,25)/t18-,19+/m0/s1
• InChIKey: GKHJVBRLCGNCBB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.293055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5411947
• LogD (pH = 7.4): 1.5413367
• Log P: 1.5413386
• 摩尔折射率: 101.3834 cm^3
• 极化性: 38.597855 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6