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

• ChemBase编号: 401772
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N(Cc2ccc(cc2)C)C(C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C(C)C
• InChI: InChI=1S/C22H25N3O2/c1-16(2)25(14-18-11-9-17(3)10-12-18)22(26)21-13-19(23-24-21)15-27-20-7-5-4-6-8-20/h4-13,16H,14-15H2,1-3H3,(H,23,24)
• InChIKey: RLLALZHUPGRVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-5-(phenoxymethyl)-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(4-methylphenyl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-isopropyl-N-(4-methylbenzyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.074536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4593406
• LogD (pH = 7.4): 4.4584575
• Log P: 4.459353
• 摩尔折射率: 108.0197 cm^3
• 极化性: 40.811474 Å^3

Provided by Chembridge

• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.43