5-(2,4-difluorophenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 448393
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C18H16F2N4O2/c1-24(10-12-3-2-6-21-9-12)18(25)16-8-14(22-23-16)11-26-17-5-4-13(19)7-15(17)20/h2-9H,10-11H2,1H3,(H,22,23)
• InChIKey: DQXQABBFGMSVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.082581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1679938
• LogD (pH = 7.4): 2.2383914
• Log P: 2.2402802
• 摩尔折射率: 92.087 cm^3
• 极化性: 33.90189 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6