[(2S)-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 471250
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C16H18FN3O3/c17-11-3-1-5-14(7-11)23-10-12-8-15(19-18-12)16(22)20-6-2-4-13(20)9-21/h1,3,5,7-8,13,21H,2,4,6,9-10H2,(H,18,19)/t13-/m0/s1
• InChIKey: FXHRGRPOXBFTEJ-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3662275
• LogD (pH = 7.4): 1.3653502
• Log P: 1.36624
• 摩尔折射率: 82.9184 cm^3
• 极化性: 30.94218 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -4.1
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5