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

• ChemBase编号: 483722
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cccc3)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2)Nc1ccccc1C
• InChI: InChI=1S/C26H30N6O/c1-18-7-3-5-9-22(18)29-26(33)30-25-11-14-27-32(25)20-12-15-31(16-13-20)17-24-19(2)21-8-4-6-10-23(21)28-24/h3-11,14,20,28H,12-13,15-17H2,1-2H3,(H2,29,30,33)
• InChIKey: GYASSBJGFWPPEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707754
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5097831
• LogD (pH = 7.4): 3.2498417
• Log P: 4.4326916
• 摩尔折射率: 145.3196 cm^3
• 极化性: 51.006084 Å^3
• 极化表面积: 77.98 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: 4
• 质子供体: 3
• Log P: 3.83
• LOG S: -6.84
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 5