4-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1-propyl-1H-pyrazole

• ChemBase编号: 333611
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c(n(nc1C)CCC)C)Cn1c(ncc1)C1CC(OCC1)(C)C
• Canonical SMILES: CCCn1nc(c(c1C)Cn1ccnc1C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H30N4O/c1-6-9-23-15(3)17(14(2)21-23)13-22-10-8-20-18(22)16-7-11-24-19(4,5)12-16/h8,10,16H,6-7,9,11-13H2,1-5H3
• InChIKey: KEDJJKHFHAYYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]methyl}-3,5-dimethyl-1-propylpyrazole
• 别名: 4-{[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.739321
• LogD (pH = 7.4): 2.559313
• Log P: 2.682269
• 摩尔折射率: 108.6877 cm^3
• 极化性: 37.04684 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 2.77
• LOG S: -3.98
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5