N-[2-(4-methoxyphenyl)ethyl]-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 841383
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N(Cc2ccncc2)CCc2ccc(cc2)OC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccncc1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N4O2/c1-3-4-19-15-21(25-24-19)22(27)26(16-18-9-12-23-13-10-18)14-11-17-5-7-20(28-2)8-6-17/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3,(H,24,25)
• InChIKey: MZSJODAEDWEAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-5-propyl-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.763672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0244172
• LogD (pH = 7.4): 3.1307108
• Log P: 3.1341617
• 摩尔折射率: 110.6006 cm^3
• 极化性: 41.746845 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9