N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 627226
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(CNC(=O)c1cc(nn1C)CC(C)C)O
• InChI: InChI=1S/C19H27N3O4/c1-12(2)6-14-9-17(22(3)21-14)19(24)20-11-18(23)13-7-15(25-4)10-16(8-13)26-5/h7-10,12,18,23H,6,11H2,1-5H3,(H,20,24)
• InChIKey: NCFCQBVMGXRHCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.844559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7376251
• LogD (pH = 7.4): 1.7377115
• Log P: 1.7377127
• 摩尔折射率: 110.6835 cm^3
• 极化性: 37.976562 Å^3
• 极化表面积: 85.61 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8