N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 411104
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1cn(nc1)c1cc(OC)ccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H23N5O2/c1-4-6-15-9-18(23(2)22-15)19(25)20-11-14-12-21-24(13-14)16-7-5-8-17(10-16)26-3/h5,7-10,12-13H,4,6,11H2,1-3H3,(H,20,25)
• InChIKey: OFLJYUPTRWWFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 2.3245184
• 摩尔折射率: 112.0709 cm^3
• 极化性: 38.21019 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.305055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.324395
• LogD (pH = 7.4): 2.3245168

Provided by Chembridge

• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1