1-ethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}urea

• ChemBase编号: 845859
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1oc1c2CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-3-24(13-14-11-21-23(2)12-14)20(25)22-17-9-6-8-16-15-7-4-5-10-18(15)26-19(16)17/h6,8-9,11-12H,3-5,7,10,13H2,1-2H3,(H,22,25)
• InChIKey: MIXMAFUHHMHVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• IUPAC传统名: 1-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}urea
• 别名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.44967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2092943
• LogD (pH = 7.4): 3.2093375
• Log P: 3.2093751
• 摩尔折射率: 114.0105 cm^3
• 极化性: 39.04382 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 3.35
• LOG S: -4.63
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4