N-methyl-N-(naphthalen-1-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 630486
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccc2)C)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C23H21N3O2/c1-26(15-18-10-7-9-17-8-5-6-13-21(17)18)23(27)22-14-19(24-25-22)16-28-20-11-3-2-4-12-20/h2-14H,15-16H2,1H3,(H,24,25)
• InChIKey: DUXZHGNBFXGEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(naphthalen-1-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(naphthalen-1-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-methyl-N-(1-naphthylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.162013
• LogD (pH = 7.4): 4.1611466
• Log P: 4.1620255
• 摩尔折射率: 110.2613 cm^3
• 极化性: 42.894154 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6