N-{[3-(benzyloxy)phenyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 516958
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cccc(c1)OCc1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-3-8-19-14-21(25(2)24-19)22(26)23-15-18-11-7-12-20(13-18)27-16-17-9-5-4-6-10-17/h4-7,9-14H,3,8,15-16H2,1-2H3,(H,23,26)
• InChIKey: PHYZEGFWISBWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(benzyloxy)phenyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(benzyloxy)phenyl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[3-(benzyloxy)benzyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.396944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.963081
• LogD (pH = 7.4): 3.9631717
• Log P: 3.963173
• 摩尔折射率: 118.3218 cm^3
• 极化性: 40.722435 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.09
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8