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

• ChemBase编号: 578453
• 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(CCn2nccc2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)NC(CCn1cccn1)C
• InChI: InChI=1S/C20H28N6O2/c1-16(7-10-26-9-4-8-21-26)22-20(28)23-18-6-3-5-17(15-18)19(27)25-13-11-24(2)12-14-25/h3-6,8-9,15-16H,7,10-14H2,1-2H3,(H2,22,23,28)
• InChIKey: QIFRDKBKDJKFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.19539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39603114
• LogD (pH = 7.4): 0.8485498
• Log P: 0.95231444
• 摩尔折射率: 121.6929 cm^3
• 极化性: 41.11825 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 0.41
• LOG S: -2.35
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6