(2S,4R)-4-amino-1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 459873
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2cc(n[nH]2)c2ccc(cc2)CC)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1[nH]nc(c1)c1ccc(cc1)CC)N
• InChI: InChI=1S/C18H23N5O2/c1-3-11-4-6-12(7-5-11)14-9-15(22-21-14)18(25)23-10-13(19)8-16(23)17(24)20-2/h4-7,9,13,16H,3,8,10,19H2,1-2H3,(H,20,24)(H,21,22)/t13-,16+/m1/s1
• InChIKey: AGPAYGVQDDNYEL-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.590474
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1939564
• LogD (pH = 7.4): -0.990762
• Log P: 0.22509585
• 摩尔折射率: 95.9663 cm^3
• 极化性: 37.581882 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: -0.95
• LOG S: -2.19
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4