N-{1-[(4-methylphenyl)methyl]cyclopropyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 603274
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC1(CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC1(CC1)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-7-9-17(10-8-16)14-22(11-12-22)23-21(26)20-13-18(24-25-20)15-27-19-5-3-2-4-6-19/h2-10,13H,11-12,14-15H2,1H3,(H,23,26)(H,24,25)
• InChIKey: PZNJVSFBALGALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.140182
• LogD (pH = 7.4): 4.1320314
• Log P: 4.1402884
• 摩尔折射率: 105.8114 cm^3
• 极化性: 40.082706 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.91
• LOG S: -4.32
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7