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

• ChemBase编号: 622506
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)CCOC)c(n[nH]c1)c1ccccc1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1c1ccccc1)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H23N5O2/c1-3-24-14-15(11-21-24)13-23(9-10-26-2)19(25)17-12-20-22-18(17)16-7-5-4-6-8-16/h4-8,11-12,14H,3,9-10,13H2,1-2H3,(H,20,22)
• InChIKey: UWTXIOXDOHVMBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.771663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0705595
• LogD (pH = 7.4): 2.0704792
• Log P: 2.0706635
• 摩尔折射率: 112.6895 cm^3
• 极化性: 38.98174 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: 0.84
• LOG S: -2.49
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8