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

• ChemBase编号: 680304
• 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)COc1c(F)cccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)CCC1CCOCC1
• InChI: InChI=1S/C19H24FN3O3/c1-23(9-6-14-7-10-25-11-8-14)19(24)17-12-15(21-22-17)13-26-18-5-3-2-4-16(18)20/h2-5,12,14H,6-11,13H2,1H3,(H,21,22)
• InChIKey: VMRMOJVAXYQSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-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: 10.088407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.379167
• LogD (pH = 7.4): 2.3783119
• Log P: 2.3791792
• 摩尔折射率: 97.3864 cm^3
• 极化性: 36.49802 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: 1.89
• LOG S: -4.28
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7