N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 764397
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCOC)[nH]nc(c1)CCC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)CCC)Cc1ccccc1C
• InChI: InChI=1S/C18H25N3O2/c1-4-7-16-12-17(20-19-16)18(22)21(10-11-23-3)13-15-9-6-5-8-14(15)2/h5-6,8-9,12H,4,7,10-11,13H2,1-3H3,(H,19,20)
• InChIKey: MFSIZFDRIYSGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-(2-methylbenzyl)-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.761828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9626732
• LogD (pH = 7.4): 2.960978
• Log P: 2.962817
• 摩尔折射率: 93.0114 cm^3
• 极化性: 34.83416 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.46
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8