3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]urea

• ChemBase编号: 609207
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1)C)C)NC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1C)C)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-16-18(14-23-25(16)4)24-19(26)22-12-10-21(17-8-6-5-7-9-17)11-13-27-20(2,3)15-21/h5-9,14H,10-13,15H2,1-4H3,(H2,22,24,26)
• InChIKey: CXIVEBXHDBORCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]urea
• IUPAC传统名: 1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-N'-(1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.521409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6478453
• LogD (pH = 7.4): 2.6478806
• Log P: 2.6479127
• 摩尔折射率: 120.1461 cm^3
• 极化性: 40.965763 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 3.3
• LOG S: -4.72
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5