1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 517395
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCC1OCCc2c1cccc2)C
• InChI: InChI=1S/C18H24N4O2/c1-4-15-12(2)17(22(3)21-15)20-18(23)19-11-16-14-8-6-5-7-13(14)9-10-24-16/h5-8,16H,4,9-11H2,1-3H3,(H2,19,20,23)
• InChIKey: HVGNAKYAYGCFSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7403176
• LogD (pH = 7.4): 2.7407131
• Log P: 2.7407184
• 摩尔折射率: 105.5466 cm^3
• 极化性: 35.286575 Å^3
• 极化表面积: 68.18 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: 3.07
• LOG S: -4.22
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4