N-{1-[(4-methylphenyl)methyl]cyclopropyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 517933
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NC1(CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC1(CC1)NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C15H17N3O2/c1-10-2-4-11(5-3-10)9-15(6-7-15)16-14(20)12-8-13(19)18-17-12/h2-5,8H,6-7,9H2,1H3,(H,16,20)(H2,17,18,19)
• InChIKey: XOOGQWPWCXXQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.958599
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5841419
• LogD (pH = 7.4): -0.047086224
• Log P: 1.1534195
• 摩尔折射率: 87.1754 cm^3
• 极化性: 28.686312 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.32
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4