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

• ChemBase编号: 787488
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)12-16-13-17(22(3)21-16)19(23)20-11-7-9-15-8-5-6-10-18(15)24-4/h5-6,8,10,13-14H,7,9,11-12H2,1-4H3,(H,20,23)
• InChIKey: HHNPPOVHAXXHNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.44287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2588608
• LogD (pH = 7.4): 3.2589476
• Log P: 3.2589488
• 摩尔折射率: 107.6138 cm^3
• 极化性: 36.657078 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: 3.02
• LOG S: -4.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8