3-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase编号: 542671
• 分子式: C24H33N7O
• 平均质量: 435.56512
• 单一同位素质量: 435.27465871
• SMILES: c1(n(ncc1)C1CCN(C(Cn2nc(cc2C)C)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C24H33N7O/c1-17-7-5-6-8-22(17)26-24(32)27-23-9-12-25-31(23)21-10-13-29(14-11-21)20(4)16-30-19(3)15-18(2)28-30/h5-9,12,15,20-21H,10-11,13-14,16H2,1-4H3,(H2,26,27,32)
• InChIKey: LYXUOLNBSCEAFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12877809
• LogD (pH = 7.4): 1.8361005
• Log P: 3.1531212
• 摩尔折射率: 151.8542 cm^3
• 极化性: 47.95551 Å^3
• 极化表面积: 80.01 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: 6
• 质子供体: 2
• Log P: 2.59
• LOG S: -6.76
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 6