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

• ChemBase编号: 554314
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-15-18(17-10-6-5-7-11-17)19(26(4)23-15)22-20(27)24(2)12-8-9-16-13-21-25(3)14-16/h5-7,10-11,13-14H,8-9,12H2,1-4H3,(H,22,27)
• InChIKey: UTYNUILUAPBXTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5056763
• LogD (pH = 7.4): 2.5060666
• Log P: 2.5060725
• 摩尔折射率: 130.1475 cm^3
• 极化性: 41.315243 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6