N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}acetamide

• ChemBase编号: 643664
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCC1c1noc(c1)C(C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-6-24-14(5)19(13(4)21-24)20-18(25)11-23-9-7-8-16(23)15-10-17(12(2)3)26-22-15/h10,12,16H,6-9,11H2,1-5H3,(H,20,25)
• InChIKey: QDWQPMIAKBZSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.42598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7579716
• LogD (pH = 7.4): 2.0869973
• Log P: 2.093355
• 摩尔折射率: 114.7072 cm^3
• 极化性: 38.34639 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 0.97
• LOG S: -2.65
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6