N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 330666
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(C(c1nocc1)C)C)CSc1ccccc1
• InChI: InChI=1S/C19H21N5O3S/c1-14(17-8-9-27-22-17)23(2)19(26)12-24-11-15(10-20-24)21-18(25)13-28-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,21,25)
• InChIKey: NHTYPENXABZYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-{4-[2-(phenylsulfanyl)acetamido]pyrazol-1-yl}acetamide
• 别名: N-(1-{2-[[1-(3-isoxazolyl)ethyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4879043
• LogD (pH = 7.4): 1.4878916
• Log P: 1.4879218
• 摩尔折射率: 119.9563 cm^3
• 极化性: 40.689003 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.16
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 8