1-ethyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 689635
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1(CC1)Cc1c(C)cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1(CC1)Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C20H27N3O/c1-5-23-18(12-17(22-23)14(2)3)19(24)21-20(10-11-20)13-16-9-7-6-8-15(16)4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,21,24)
• InChIKey: HTKGINOBVBHION-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0429416
• LogD (pH = 7.4): 4.0430117
• Log P: 4.0430126
• 摩尔折射率: 108.8651 cm^3
• 极化性: 37.019344 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.47
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6