N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 512750
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-23(16-10-11-26-20(2,3)13-16)19(24)18-12-15(21-22-18)14-25-17-8-6-5-7-9-17/h5-9,12,16H,4,10-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: NOJARUQSJIZLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.079884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.463209
• LogD (pH = 7.4): 2.4623368
• Log P: 2.4632213
• 摩尔折射率: 101.4796 cm^3
• 极化性: 38.63073 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.2
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6