ethyl 2-[(3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}phenyl)amino]acetate

• ChemBase编号: 700920
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc(NCC(=O)OCC)ccc1)C
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-4-25-17(23)11-19-15-7-5-6-14(10-15)18(24)20-12(2)8-16-9-13(3)21-22-16/h5-7,9-10,12,19H,4,8,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: OUXDMAKYBGZCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}phenyl)amino]acetate
• IUPAC传统名: ethyl 2-[(3-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]carbamoyl}phenyl)amino]acetate
• 别名: ethyl {[3-({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)phenyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 14.725063
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0562402
• LogD (pH = 7.4): 1.0575718
• Log P: 1.0575888
• 摩尔折射率: 97.8824 cm^3
• 极化性: 36.14038 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.02
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 9