N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 459538
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-24-19(16-9-4-3-5-10-16)15-18(23-24)21(25)22-14-8-12-17-11-6-7-13-20(17)26-2/h3-7,9-11,13,15H,8,12,14H2,1-2H3,(H,22,25)
• InChIKey: VCDVBFNDNQINIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenylpyrazole-3-carboxamide
• 别名: N-[3-(2-methoxyphenyl)propyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.262454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7285295
• LogD (pH = 7.4): 3.7285306
• Log P: 3.728531
• 摩尔折射率: 114.01 cm^3
• 极化性: 40.336864 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.36
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7