(2R)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyloxolane-2-carboxamide

• ChemBase编号: 397432
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)[C@@H]1OCCC1)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)[C@H]1CCCO1
• InChI: InChI=1S/C14H23N3O2/c1-11-10-12(2)17(15-11)8-5-7-16(3)14(18)13-6-4-9-19-13/h10,13H,4-9H2,1-3H3/t13-/m1/s1
• InChIKey: HKIXCEFYBUXDKS-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyloxolane-2-carboxamide
• IUPAC传统名: (2R)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyloxolane-2-carboxamide
• 别名: (2R)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyltetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.984701
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4781088
• LogD (pH = 7.4): 0.48112953
• Log P: 0.48116818
• 摩尔折射率: 85.598 cm^3
• 极化性: 28.41925 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 0.33
• LOG S: -2.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5