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

• ChemBase编号: 672260
• 分子式: C21H25N7O2
• 平均质量: 407.4689
• 单一同位素质量: 407.20697308
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cn1cccn1)Nc1ccccc1C
• InChI: InChI=1S/C21H25N7O2/c1-16-5-2-3-6-18(16)24-21(30)25-19-7-11-23-28(19)17-8-13-26(14-9-17)20(29)15-27-12-4-10-22-27/h2-7,10-12,17H,8-9,13-15H2,1H3,(H2,24,25,30)
• InChIKey: JNPRKLSUNBLUAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5051904
• LogD (pH = 7.4): 1.5053405
• Log P: 1.505363
• 摩尔折射率: 137.3753 cm^3
• 极化性: 42.457935 Å^3
• 极化表面积: 97.08 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: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -5.85
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5