3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide

• ChemBase编号: 673876
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC1(OCCC1)C
• Canonical SMILES: O=C(NCC1(C)CCCO1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H23N3O2/c1-10-12(11(2)17-16-10)5-6-13(18)15-9-14(3)7-4-8-19-14/h4-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: WNOOVQSLMBVEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyltetrahydro-2-furanyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.056015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8031507
• LogD (pH = 7.4): 0.8065341
• Log P: 0.8065774
• 摩尔折射率: 75.007 cm^3
• 极化性: 28.41802 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -3.24
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5