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

• ChemBase编号: 755645
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1c[nH]nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H23N5O2/c1-4-9-24-12-17(13(2)23-24)19(25)20-10-15-11-21-22-18(15)14-5-7-16(26-3)8-6-14/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: BZHLTUGMZLHYGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.314087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3899183
• LogD (pH = 7.4): 2.3901803
• Log P: 2.3901844
• 摩尔折射率: 112.328 cm^3
• 极化性: 38.880653 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7