3-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 620225
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-13-17(14-8-6-5-7-9-14)23-25(3)18(13)22-19(26)21-15(12-27-4)16-10-11-20-24(16)2/h5-11,15H,12H2,1-4H3,(H2,21,22,26)
• InChIKey: VRYKNSAETBVNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC传统名: 3-(2,4-dimethyl-5-phenylpyrazol-3-yl)-1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.817638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2496984
• LogD (pH = 7.4): 2.2498586
• Log P: 2.2498608
• 摩尔折射率: 126.5637 cm^3
• 极化性: 40.160954 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: 1.95
• LOG S: -3.55
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 6