N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 750025
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(C(=O)N(C2CC2)Cc2sc(cc2)C)cc(=O)[nH][nH]1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1[nH][nH]c(=O)c1)C1CC1
• InChI: InChI=1S/C13H15N3O2S/c1-8-2-5-10(19-8)7-16(9-3-4-9)13(18)11-6-12(17)15-14-11/h2,5-6,9H,3-4,7H2,1H3,(H2,14,15,17)
• InChIKey: JMOZLLWILGYMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.912972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6130495
• LogD (pH = 7.4): 0.007151711
• Log P: 1.2099863
• 摩尔折射率: 84.3325 cm^3
• 极化性: 27.389927 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.85
• LOG S: -1.95
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4