5-(3-fluorophenoxymethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 370051
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H20FN5O2/c1-11(6-14-7-12(2)21-22-14)20-18(25)17-9-15(23-24-17)10-26-16-5-3-4-13(19)8-16/h3-5,7-9,11H,6,10H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: PWFHOWUCXKZNBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.109992
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9222344
• LogD (pH = 7.4): 1.9154685
• Log P: 1.9236646
• 摩尔折射率: 96.5714 cm^3
• 极化性: 35.49832 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 1.02
• LOG S: -2.68
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7