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

• ChemBase编号: 599443
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C14H18N6O2S/c1-20-11(8-10(19-20)9-2-3-9)17-13(22)15-5-4-12(21)18-14-16-6-7-23-14/h6-9H,2-5H2,1H3,(H2,15,17,22)(H,16,18,21)
• InChIKey: BJPAAZBVHCMJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)carbamoyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[(5-cyclopropyl-2-methylpyrazol-3-yl)carbamoyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: N~3~-{[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)amino]carbonyl}-N~1~-1,3-thiazol-2-yl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 10.767669
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0214237
• LogD (pH = 7.4): 1.0215639
• Log P: 1.0217448
• 摩尔折射率: 98.3848 cm^3
• 极化性: 32.025795 Å^3
• 极化表面积: 100.94 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: 1.63
• LOG S: -3.03
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6