5-(3-fluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 429713
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C19H24FN3O3/c1-23(8-5-14-6-9-25-10-7-14)19(24)18-12-16(21-22-18)13-26-17-4-2-3-15(20)11-17/h2-4,11-12,14H,5-10,13H2,1H3,(H,21,22)
• InChIKey: AOHRJQJYNXNGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.379167
• LogD (pH = 7.4): 2.378312
• Log P: 2.3791792
• 摩尔折射率: 97.3864 cm^3
• 极化性: 36.497696 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.32
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7