(2S,4R)-4-amino-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 433903
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2ccc(n3nc(cc3C)C)cc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)n1nc(cc1C)C)N
• InChI: InChI=1S/C18H23N5O2/c1-11-8-12(2)23(21-11)15-6-4-13(5-7-15)18(25)22-10-14(19)9-16(22)17(24)20-3/h4-8,14,16H,9-10,19H2,1-3H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: ZHDXPIPUJDLHIC-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9950762
• LogD (pH = 7.4): -1.7917153
• Log P: -0.054120656
• 摩尔折射率: 96.0979 cm^3
• 极化性: 36.819824 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.28
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3