N-[(3S)-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 765300
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O3/c1-11(23)19-13-5-6-22(9-13)17(24)16-8-14(20-21-16)10-25-15-4-2-3-12(18)7-15/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,19,23)(H,20,21)/t13-/m0/s1
• InChIKey: QRHXLACFFWHCMF-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56082976
• LogD (pH = 7.4): 0.55996275
• Log P: 0.56084216
• 摩尔折射率: 89.3751 cm^3
• 极化性: 33.390137 Å^3
• 极化表面积: 87.32 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: -1.16
• LOG S: -2.04
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5