1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 640409
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)NC(c2n(ncc2)C)COC)cccc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H24N6O2/c1-13-11-14(2)25(23-13)18-8-6-5-7-15(18)21-19(26)22-16(12-27-4)17-9-10-20-24(17)3/h5-11,16H,12H2,1-4H3,(H2,21,22,26)
• InChIKey: LGLNGJJIXANQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC传统名: 1-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.55561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6015927
• LogD (pH = 7.4): 1.6029425
• Log P: 1.6029626
• 摩尔折射率: 116.7045 cm^3
• 极化性: 39.488045 Å^3
• 极化表面积: 86.0 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: 2.22
• LOG S: -3.78
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 6