N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 476838
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C19H23N5O2/c1-4-9-24-13(3)15(12(2)23-24)11-20-19(26)17-10-16(21-22-17)14-7-5-6-8-18(14)25/h5-8,10,25H,4,9,11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: BMOIQCXSCMQJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.81444
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3617015
• LogD (pH = 7.4): 2.3475785
• Log P: 2.3638527
• 摩尔折射率: 112.8729 cm^3
• 极化性: 38.73955 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.32
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6