N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 464795
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cc(nn2C)C(C)C)ccc1OC
• InChI: InChI=1S/C17H23N3O3/c1-11(2)13-9-14(20(3)19-13)17(21)18-10-12-6-7-15(22-4)16(8-12)23-5/h6-9,11H,10H2,1-5H3,(H,18,21)
• InChIKey: UAYMAHIATWTOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.409419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.17937
• LogD (pH = 7.4): 2.1794453
• Log P: 2.1794462
• 摩尔折射率: 100.1459 cm^3
• 极化性: 33.664043 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 1.77
• LOG S: -3.03
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6