N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 818575
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-17(15(2)23-22-14)8-7-11-24(3)20(26)16-12-21-25(13-16)18-9-5-6-10-19(18)27-4/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,22,23)
• InChIKey: ANUBPJFPYZRZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.288754
• LogD (pH = 7.4): 2.2921603
• Log P: 2.292204
• 摩尔折射率: 107.1519 cm^3
• 极化性: 40.055466 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 2.75
• LOG S: -4.23
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7