1-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 541827
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccn(n1)CC)C
• InChI: InChI=1S/C18H21N5O2/c1-4-22-9-8-17(20-22)18(24)21(2)12-14-11-19-23(13-14)15-6-5-7-16(10-15)25-3/h5-11,13H,4,12H2,1-3H3
• InChIKey: QFXPLRWKHKVLJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0943444
• LogD (pH = 7.4): 2.0943766
• Log P: 2.094377
• 摩尔折射率: 107.6473 cm^3
• 极化性: 36.452545 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.98
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6