N-[(4-fluorophenyl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 619157
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)Cc1c(C)[nH][nH]c1=O)CC1CCCO1
• InChI: InChI=1S/C18H22FN3O3/c1-12-16(18(24)21-20-12)9-17(23)22(11-15-3-2-8-25-15)10-13-4-6-14(19)7-5-13/h4-7,15H,2-3,8-11H2,1H3,(H2,20,21,24)
• InChIKey: DGBBCKVSQWIOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(4-fluorobenzyl)-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9185967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83973974
• LogD (pH = 7.4): 0.7341452
• Log P: 0.8412942
• 摩尔折射率: 102.7835 cm^3
• 极化性: 34.694725 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.18
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6