3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 334473
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(NC(=O)CCNC(Cc2[nH]nc(c2)C)C)nccs1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H19N5OS/c1-9(7-11-8-10(2)17-18-11)14-4-3-12(19)16-13-15-5-6-20-13/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,17,18)(H,15,16,19)
• InChIKey: UVWLEZKATLFCQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.787477
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2926776
• LogD (pH = 7.4): -1.0781819
• Log P: 0.70255214
• 摩尔折射率: 80.4896 cm^3
• 极化性: 30.00831 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: 1.14
• LOG S: -2.31
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7