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

• ChemBase编号: 575057
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1([nH]ncc1)c1cc(NC(=O)NCCCN2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C18H26N6O/c1-23-10-12-24(13-11-23)9-3-7-19-18(25)21-16-5-2-4-15(14-16)17-6-8-20-22-17/h2,4-6,8,14H,3,7,9-13H2,1H3,(H,20,22)(H2,19,21,25)
• InChIKey: AHHYVUTVZMNXNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.921954
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9684035
• LogD (pH = 7.4): -0.21393853
• Log P: 0.898221
• 摩尔折射率: 102.1301 cm^3
• 极化性: 39.314735 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.39
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 6