(2S,4R)-4-amino-N-ethyl-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 611525
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)c2cc(n[nH]2)c2ccncc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1[nH]nc(c1)c1ccncc1)N
• InChI: InChI=1S/C16H20N6O2/c1-2-19-15(23)14-7-11(17)9-22(14)16(24)13-8-12(20-21-13)10-3-5-18-6-4-10/h3-6,8,11,14H,2,7,9,17H2,1H3,(H,19,23)(H,20,21)/t11-,14+/m1/s1
• InChIKey: VSKYLHJQDXMHMF-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.5307455
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0213575
• LogD (pH = 7.4): -2.8091278
• Log P: -1.6215318
• 摩尔折射率: 88.9158 cm^3
• 极化性: 34.93186 Å^3
• 极化表面积: 117.0 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: 5
• 质子供体: 3
• Log P: -2.79
• LOG S: -0.52
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4