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

• ChemBase编号: 649091
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Nc1n(ncc1)Cc1occc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Nc1ccnn1Cc1ccco1)C)C
• InChI: InChI=1S/C18H24N6O2/c1-5-23-14(4)17(13(3)22-23)12(2)20-18(25)21-16-8-9-19-24(16)11-15-7-6-10-26-15/h6-10,12H,5,11H2,1-4H3,(H2,20,21,25)
• InChIKey: LFSLZZKPTAGPDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6576788
• LogD (pH = 7.4): 1.6595803
• Log P: 1.6596051
• 摩尔折射率: 122.0792 cm^3
• 极化性: 36.779045 Å^3
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 6