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

• ChemBase编号: 657280
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1ccn[nH]1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-23(16-9-11-25-19(2,3)13-16)18(24)21-15-7-5-6-14(12-15)17-8-10-20-22-17/h5-8,10,12,16H,4,9,11,13H2,1-3H3,(H,20,22)(H,21,24)
• InChIKey: YEIUHZWPKPCGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-[3-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-3-ethyl-1-[3-(2H-pyrazol-3-yl)phenyl]urea
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-N'-[3-(1H-pyrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.914039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2111619
• LogD (pH = 7.4): 2.2113042
• Log P: 2.211319
• 摩尔折射率: 100.3733 cm^3
• 极化性: 38.787674 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.01
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4