3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase编号: 793994
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(n(ncc1)CC1CCCCC1)NC(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccnn1CC1CCCCC1
• InChI: InChI=1S/C19H34N6O/c1-23-12-14-24(15-13-23)11-5-9-20-19(26)22-18-8-10-21-25(18)16-17-6-3-2-4-7-17/h8,10,17H,2-7,9,11-16H2,1H3,(H2,20,22,26)
• InChIKey: CSWRUPWISMXYEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2082902
• LogD (pH = 7.4): 0.5460973
• Log P: 1.6582448
• 摩尔折射率: 117.3307 cm^3
• 极化性: 40.451626 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: 2.02
• LOG S: -3.57
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 7