N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 545739
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1n[nH]c(c1)c1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c(c1)c1ccccc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H27N5O2/c1-5-26-16(3)18(15(2)24-26)14-25(11-12-28-4)21(27)20-13-19(22-23-20)17-9-7-6-8-10-17/h6-10,13H,5,11-12,14H2,1-4H3,(H,22,23)
• InChIKey: MPHDOPVSHBNZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5-phenyl-1H-pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3196437
• LogD (pH = 7.4): 2.3205864
• Log P: 2.3215961
• 摩尔折射率: 122.3082 cm^3
• 极化性: 42.502193 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.21
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8