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

• ChemBase编号: 464383
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: N(c1nccs1)C(=O)C(NCCCc1c([nH]nc1C)C)C
• Canonical SMILES: CC(C(=O)Nc1nccs1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H21N5OS/c1-9-12(10(2)19-18-9)5-4-6-15-11(3)13(20)17-14-16-7-8-21-14/h7-8,11,15H,4-6H2,1-3H3,(H,18,19)(H,16,17,20)
• InChIKey: LXEUVOXREJVKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.596714
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1443824
• LogD (pH = 7.4): 0.49943054
• Log P: 1.7240323
• 摩尔折射率: 85.6281 cm^3
• 极化性: 31.767042 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -2.82
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7