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

• ChemBase编号: 768103
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@@H](C2)N)c(n(nc1C)c1ccc(cc1)F)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(C)nn(c1C)c1ccc(cc1)F)N
• InChI: InChI=1S/C18H22FN5O2/c1-10-16(11(2)24(22-10)14-6-4-12(19)5-7-14)18(26)23-9-13(20)8-15(23)17(25)21-3/h4-7,13,15H,8-9,20H2,1-3H3,(H,21,25)/t13-,15-/m0/s1
• InChIKey: CFSRQKCOLNJPEW-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8512535
• LogD (pH = 7.4): -1.6489987
• Log P: 0.08858128
• 摩尔折射率: 96.3143 cm^3
• 极化性: 36.520668 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.74
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3