(2S,4S)-4-amino-1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 833615
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1c(C)nn(c1Oc1ccc(cc1)Cl)C)N
• InChI: InChI=1S/C18H24ClN5O2/c1-11-15(10-24-9-13(20)8-16(24)17(25)21-2)18(23(3)22-11)26-14-6-4-12(19)5-7-14/h4-7,13,16H,8-10,20H2,1-3H3,(H,21,25)/t13-,16-/m0/s1
• InChIKey: FSYPYOCXNLOYNK-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.005552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.07213
• LogD (pH = 7.4): -1.011881
• Log P: 0.9253868
• 摩尔折射率: 111.4597 cm^3
• 极化性: 39.290813 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5