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

• ChemBase编号: 760500
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C19H19FN4O2/c1-2-24(12-14-7-9-21-10-8-14)19(25)17-11-15(22-23-17)13-26-18-6-4-3-5-16(18)20/h3-11H,2,12-13H2,1H3,(H,22,23)
• InChIKey: WZAIKVSNEPQMLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.344773
• LogD (pH = 7.4): 2.4518793
• Log P: 2.4543862
• 摩尔折射率: 96.6192 cm^3
• 极化性: 35.992393 Å^3
• 极化表面积: 71.11 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: 0.72
• LOG S: -1.1
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7