N-ethyl-5-(2-fluorophenoxymethyl)-N-(oxan-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 540609
• 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(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)CC1CCOCC1
• InChI: InChI=1S/C19H24FN3O3/c1-2-23(12-14-7-9-25-10-8-14)19(24)17-11-15(21-22-17)13-26-18-6-4-3-5-16(18)20/h3-6,11,14H,2,7-10,12-13H2,1H3,(H,21,22)
• InChIKey: FDNXFZWCURNVNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.36936
• LogD (pH = 7.4): 2.3684962
• Log P: 2.3693724
• 摩尔折射率: 97.457 cm^3
• 极化性: 36.498016 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: 0.87
• LOG S: -2.58
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7