N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(oxan-4-yl)acetamide

• ChemBase编号: 524862
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CC1CCOCC1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CC1CCOCC1)C)CC
• InChI: InChI=1S/C16H27N3O2/c1-4-14(5-2)19-15(10-12(3)18-19)17-16(20)11-13-6-8-21-9-7-13/h10,13-14H,4-9,11H2,1-3H3,(H,17,20)
• InChIKey: INGXAODQOGVBGC-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]-2-(oxan-4-yl)acetamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-(oxan-4-yl)acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.508914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2869074
• LogD (pH = 7.4): 2.2875044
• Log P: 2.2875125
• 摩尔折射率: 95.2104 cm^3
• 极化性: 32.083405 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.13
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6