3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide

• ChemBase编号: 674873
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(=O)Nc1nccs1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H17N5O2S/c1-8-9(2)17-18-10(8)3-4-11(19)15-7-12(20)16-13-14-5-6-21-13/h5-6H,3-4,7H2,1-2H3,(H,15,19)(H,17,18)(H,14,16,20)
• InChIKey: IQNFRMQZEUDMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.603196
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6184637
• LogD (pH = 7.4): 0.6184459
• Log P: 0.6187069
• 摩尔折射率: 81.1836 cm^3
• 极化性: 29.76158 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.11
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6