2-(4-amino-1H-pyrazol-1-yl)-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]acetamide

• ChemBase编号: 391113
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(ncc(c1)N)CC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)N)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-19(2)15-20(9-11-26-19,16-6-4-3-5-7-16)8-10-22-18(25)14-24-13-17(21)12-23-24/h3-7,12-13H,8-11,14-15,21H2,1-2H3,(H,22,25)
• InChIKey: LITKTKXFNMZAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-amino-1H-pyrazol-1-yl)-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-aminopyrazol-1-yl)-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]acetamide
• 别名: 2-(4-amino-1H-pyrazol-1-yl)-N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.45159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3862687
• LogD (pH = 7.4): 1.3863008
• Log P: 1.3863013
• 摩尔折射率: 114.0639 cm^3
• 极化性: 39.294586 Å^3
• 极化表面积: 82.17 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: 2
• Log P: 1.54
• LOG S: -3.11
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 6