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

• ChemBase编号: 474714
• 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)NCC(n1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C18H20FN5O2/c1-12-8-21-24(10-12)13(2)9-20-18(25)17-7-15(22-23-17)11-26-16-5-3-4-14(19)6-16/h3-8,10,13H,9,11H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: IJGMVRQMHTZUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[2-(4-methylpyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.112406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5264606
• LogD (pH = 7.4): 2.5185425
• Log P: 2.5266788
• 摩尔折射率: 106.9706 cm^3
• 极化性: 35.50165 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.17
• LOG S: -2.81
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7