3-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

• ChemBase编号: 829335
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(cn(nc1)C)C(NC(=O)Nc1cc(C(=O)N2CCN(CC2)C)ccc1)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)Nc1cccc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H28N6O2/c1-4-18(16-13-21-25(3)14-16)23-20(28)22-17-7-5-6-15(12-17)19(27)26-10-8-24(2)9-11-26/h5-7,12-14,18H,4,8-11H2,1-3H3,(H2,22,23,28)
• InChIKey: IQRSJBIHEWBMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• IUPAC传统名: 1-[3-(4-methylpiperazine-1-carbonyl)phenyl]-3-[1-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-N'-[1-(1-methyl-1H-pyrazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.165227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.010637148
• LogD (pH = 7.4): 1.2338697
• Log P: 1.3376293
• 摩尔折射率: 121.8751 cm^3
• 极化性: 41.03527 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.48
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5