N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase编号: 846202
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C1COCC1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C1COCC1)C)CC
• InChI: InChI=1S/C14H23N3O2/c1-4-12(5-2)17-13(8-10(3)16-17)15-14(18)11-6-7-19-9-11/h8,11-12H,4-7,9H2,1-3H3,(H,15,18)
• InChIKey: BQCKODPYJRMZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]oxolane-3-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.37435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8096507
• LogD (pH = 7.4): 1.8102418
• Log P: 1.8102498
• 摩尔折射率: 85.8803 cm^3
• 极化性: 28.408316 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: 1.8
• LOG S: -2.67
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5