(2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 721504
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)c1cc[nH]n1)N
• InChI: InChI=1S/C17H21N5O2/c1-2-19-16(23)15-9-13(18)10-22(15)17(24)12-5-3-11(4-6-12)14-7-8-20-21-14/h3-8,13,15H,2,9-10,18H2,1H3,(H,19,23)(H,20,21)/t13-,15-/m0/s1
• InChIKey: XVLWJTHPSCPQOL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630165
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7165923
• LogD (pH = 7.4): -1.514383
• Log P: 0.22319698
• 摩尔折射率: 91.1952 cm^3
• 极化性: 35.81078 Å^3
• 极化表面积: 104.11 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: 3
• Log P: -1.32
• LOG S: -1.77
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4