(2R)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)oxolane-2-carboxamide

• ChemBase编号: 768540
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(NC(=O)[C@@H]2OCCC2)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)[C@H]1CCCO1)C
• InChI: InChI=1S/C13H21N3O2/c1-3-4-7-16-12(10(2)9-14-16)15-13(17)11-6-5-8-18-11/h9,11H,3-8H2,1-2H3,(H,15,17)/t11-/m1/s1
• InChIKey: HRSAJYYFPIXJGN-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-(2-butyl-4-methylpyrazol-3-yl)oxolane-2-carboxamide
• 别名: (2R)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3123665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0089967
• LogD (pH = 7.4): 2.0090585
• Log P: 2.00906
• 摩尔折射率: 81.7322 cm^3
• 极化性: 26.575428 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.14
• LOG S: -2.0
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5