N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 612884
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1(c(c(cn1)C)NC(=O)CCc1cc(no1)O)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CCc1onc(c1)O
• InChI: InChI=1S/C15H20N4O3/c1-9-8-16-19(10(2)11-3-4-11)15(9)17-13(20)6-5-12-7-14(21)18-22-12/h7-8,10-11H,3-6H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: WRNXZZYZMVHOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(3-hydroxyisoxazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 5.969549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.01177
• LogD (pH = 7.4): 0.8013243
• Log P: 2.1371207
• 摩尔折射率: 93.5705 cm^3
• 极化性: 30.28022 Å^3
• 极化表面积: 93.18 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.01
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6