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

• ChemBase编号: 516845
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(c(c1C)CC(=O)N1[C@H](C(=O)NC)C[C@@H](C1)N)C)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1c(C)nn(c1C)c1ccccc1)N
• InChI: InChI=1S/C19H25N5O2/c1-12-16(13(2)24(22-12)15-7-5-4-6-8-15)10-18(25)23-11-14(20)9-17(23)19(26)21-3/h4-8,14,17H,9-11,20H2,1-3H3,(H,21,26)/t14-,17-/m0/s1
• InChIKey: GHCNGIMOEBCHKK-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.337766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0145683
• LogD (pH = 7.4): -1.811884
• Log P: -0.073955275
• 摩尔折射率: 100.1493 cm^3
• 极化性: 38.873894 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.88
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4