(3S,4S)-4-(dimethylamino)-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 400846
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2c(F)cccc2)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C17H21FN4O3/c1-21(2)14-8-22(9-15(14)23)17(24)13-7-11(19-20-13)10-25-16-6-4-3-5-12(16)18/h3-7,14-15,23H,8-10H2,1-2H3,(H,19,20)/t14-,15-/m0/s1
• InChIKey: AHGNRIPHJWZIBC-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.086136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8261735
• LogD (pH = 7.4): -0.054047074
• Log P: 0.7599989
• 摩尔折射率: 91.0977 cm^3
• 极化性: 34.29867 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -1.54
• LOG S: -1.74
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5