N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 355555
• 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)NCc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CNC(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-3-23-11-14(13(2)22-23)10-19-18(24)17-9-15(20-21-17)12-25-16-7-5-4-6-8-16/h4-9,11H,3,10,12H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: MXAPSLFUIZSVSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.864145
• LogD (pH = 7.4): 1.856696
• Log P: 1.8649107
• 摩尔折射率: 107.1579 cm^3
• 极化性: 35.7056 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: 1.03
• LOG S: -2.55
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7