methyl (2S,4S)-4-(5-amino-4-phenyl-1H-pyrazole-3-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 314191
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C17H21N5O3/c1-22-9-11(8-12(22)17(24)25-2)19-16(23)14-13(15(18)21-20-14)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,19,23)(H3,18,20,21)/t11-,12-/m0/s1
• InChIKey: FTACKNGVFYZGBB-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(5-amino-4-phenyl-1H-pyrazole-3-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-amino-4-phenyl-1H-pyrazole-3-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.364441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.027256675
• LogD (pH = 7.4): 0.43709022
• Log P: 0.44786695
• 摩尔折射率: 93.6231 cm^3
• 极化性: 36.522537 Å^3
• 极化表面积: 113.34 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: 3
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 5