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

• ChemBase编号: 655295
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(c3c2cccc3)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C26H30N6O/c1-19-7-3-5-9-23(19)28-26(33)29-25-11-14-27-32(25)21-12-15-31(16-13-21)18-20-17-30(2)24-10-6-4-8-22(20)24/h3-11,14,17,21H,12-13,15-16,18H2,1-2H3,(H2,28,29,33)
• InChIKey: IXLLMSKOQIHBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97694
• LogD (pH = 7.4): 2.5233512
• Log P: 4.2229447
• 摩尔折射率: 145.2976 cm^3
• 极化性: 51.00249 Å^3
• 极化表面积: 67.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.84
• LOG S: -7.18
• 极化表面积: 67.12 Å^2
• 可自由旋转的化学键: 5