N-[(3S,4R)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 352435
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@@H](NC(=O)C)[C@@H](C2)CCC)ccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H30N4O/c1-5-7-19-13-24(14-21(19)22-17(4)26)12-18-8-6-9-20(11-18)25-16(3)10-15(2)23-25/h6,8-11,19,21H,5,7,12-14H2,1-4H3,(H,22,26)/t19-,21-/m1/s1
• InChIKey: ILRRVLQNZMLUAJ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.595576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39690882
• LogD (pH = 7.4): 1.2907234
• Log P: 2.669918
• 摩尔折射率: 106.2822 cm^3
• 极化性: 41.36346 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.01
• LOG S: -4.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6