N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyloxolane-2-carboxamide

• ChemBase编号: 384982
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1([nH]nc(c1)CNC(=O)C1(OCCC1)C)C(C)(C)C
• Canonical SMILES: O=C(C1(C)CCCO1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C14H23N3O2/c1-13(2,3)11-8-10(16-17-11)9-15-12(18)14(4)6-5-7-19-14/h8H,5-7,9H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: NHYMDJYMHFTZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyloxolane-2-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyloxolane-2-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-methyltetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.162255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6448549
• LogD (pH = 7.4): 1.64497
• Log P: 1.6449722
• 摩尔折射率: 74.1368 cm^3
• 极化性: 28.494087 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.16
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4