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

• ChemBase编号: 686792
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C(C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1ccccc1C)C
• InChI: InChI=1S/C22H25N3O2/c1-16(2)25(14-18-10-8-7-9-17(18)3)22(26)21-13-19(23-24-21)15-27-20-11-5-4-6-12-20/h4-13,16H,14-15H2,1-3H3,(H,23,24)
• InChIKey: CHIIRBUBXAYHCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074527
• 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: 40.811737 Å^3
• 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

Provided by Chembridge

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