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

• ChemBase编号: 575036
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: c1(n(ncc1)C1CCN(C(Cc2nccc(c2)C)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(Cc1nccc(c1)C)C)Nc1ccccc1C
• InChI: InChI=1S/C25H32N6O/c1-18-8-12-26-21(16-18)17-20(3)30-14-10-22(11-15-30)31-24(9-13-27-31)29-25(32)28-23-7-5-4-6-19(23)2/h4-9,12-13,16,20,22H,10-11,14-15,17H2,1-3H3,(H2,28,29,32)
• InChIKey: VSNGOIPNIQNQIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88531697
• LogD (pH = 7.4): 2.6218457
• Log P: 3.9313154
• 摩尔折射率: 140.7947 cm^3
• 极化性: 48.491936 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -6.41
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6