1-[3-(4-methylpiperazin-1-yl)propyl]-3-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 762658
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H32N6O/c1-17(2)19-16-20(27(24-19)18-8-5-4-6-9-18)23-21(28)22-10-7-11-26-14-12-25(3)13-15-26/h4-6,8-9,16-17H,7,10-15H2,1-3H3,(H2,22,23,28)
• InChIKey: NAXHYJFNJQVPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylpiperazin-1-yl)propyl]-3-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-(5-isopropyl-2-phenylpyrazol-3-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• 别名: N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-N'-[3-(4-methylpiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.004827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28979796
• LogD (pH = 7.4): 1.4646634
• Log P: 2.5768123
• 摩尔折射率: 114.8369 cm^3
• 极化性: 44.087265 Å^3
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.33
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 7