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

• ChemBase编号: 499746
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-12(8-14-9-13(2)20-21-14)19-18(24)17-10-15(22-23-17)11-25-16-6-4-3-5-7-16/h3-7,9-10,12H,8,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: ZUCVOUUWKQLLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-5-(phenoxymethyl)-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): 1.7795324
• LogD (pH = 7.4): 1.7727665
• Log P: 1.7809626
• 摩尔折射率: 96.355 cm^3
• 极化性: 35.7871 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: 0.92
• LOG S: -2.46
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7