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

• ChemBase编号: 495616
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H24N4O3/c1-4-14-12(2)21-22(3)17(14)20-18(23)19-10-9-13-11-24-15-7-5-6-8-16(15)25-13/h5-8,13H,4,9-11H2,1-3H3,(H2,19,20,23)
• InChIKey: XVIKFQLADVCPFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1416876
• LogD (pH = 7.4): 2.1421719
• Log P: 2.1421783
• 摩尔折射率: 106.4668 cm^3
• 极化性: 36.05093 Å^3
• 极化表面积: 77.41 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: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.36
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 5