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

• ChemBase编号: 468267
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(c(n(nc1)C)C)NC(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)Nc1cnn(c1C)C)C
• InChI: InChI=1S/C14H22N6O/c1-11-13(9-16-20(11)4)17-14(21)18(2)7-5-6-12-8-15-19(3)10-12/h8-10H,5-7H2,1-4H3,(H,17,21)
• InChIKey: UPAAOXVWGOKQLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 30.389114 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.431417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8375758
• LogD (pH = 7.4): 0.8377067
• Log P: 0.8377472
• 摩尔折射率: 106.3162 cm^3

Provided by Chembridge

• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.66