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

• ChemBase编号: 728554
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C16H21N3O3/c1-4-6-12-9-13(19-18-12)16(20)17-10-11-7-5-8-14(21-2)15(11)22-3/h5,7-9H,4,6,10H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: NHTBTPDZYSSSNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.793362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9572052
• LogD (pH = 7.4): 1.9556419
• Log P: 1.9573525
• 摩尔折射率: 84.9564 cm^3
• 极化性: 31.90697 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.08
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7