3-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase编号: 399526
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2[nH]c3c(c2)cccc3)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)Nc1ccccc1C
• InChI: InChI=1S/C25H26N6O2/c1-17-6-2-4-8-20(17)28-25(33)29-23-10-13-26-31(23)19-11-14-30(15-12-19)24(32)22-16-18-7-3-5-9-21(18)27-22/h2-10,13,16,19,27H,11-12,14-15H2,1H3,(H2,28,29,33)
• InChIKey: NEFIPQWZYGGHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC传统名: 3-{2-[1-(1H-indole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(1H-indol-2-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.614563
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2758052
• LogD (pH = 7.4): 3.27584
• Log P: 3.2758656
• 摩尔折射率: 140.6075 cm^3
• 极化性: 48.77324 Å^3
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.42
• LOG S: -7.81
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 4