1-benzyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 767981
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-22(12-16-8-17(13-25-2)21-20-16)18(24)15-9-19-23(11-15)10-14-6-4-3-5-7-14/h3-9,11H,10,12-13H2,1-2H3,(H,20,21)
• InChIKey: WYRRRLWTNZMJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpyrazole-4-carboxamide
• 别名: 1-benzyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3294287
• LogD (pH = 7.4): 1.3294598
• Log P: 1.3294783
• 摩尔折射率: 107.6682 cm^3
• 极化性: 35.794502 Å^3
• 极化表面积: 76.04 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: 0.03
• LOG S: -3.01
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7