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

• ChemBase编号: 534610
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCCn1nc(cc1C)C)N
• InChI: InChI=1S/C15H25N5O2/c1-10-7-11(2)20(18-10)6-4-5-14(21)19-9-12(16)8-13(19)15(22)17-3/h7,12-13H,4-6,8-9,16H2,1-3H3,(H,17,22)/t12-,13-/m0/s1
• InChIKey: KQSDFQBCJZITBP-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.308779
• LogD (pH = 7.4): -3.1039662
• Log P: -1.3660047
• 摩尔折射率: 94.9224 cm^3
• 极化性: 32.31883 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.16
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5