3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

• ChemBase编号: 794973
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(NC(=O)NC(Cc2[nH]nc(c2)C)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C20H28N6O2/c1-14(11-18-12-15(2)23-24-18)21-20(28)22-17-6-4-5-16(13-17)19(27)26-9-7-25(3)8-10-26/h4-6,12-14H,7-11H2,1-3H3,(H,23,24)(H2,21,22,28)
• InChIKey: GFOWKCPAVRMTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• LogD (pH = 5.5): -0.5467718
• LogD (pH = 7.4): 0.6989824
• Log P: 0.8027619
• 摩尔折射率: 111.4695 cm^3
• 极化性: 41.038296 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.185097
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 0.69
• LOG S: -2.59
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3