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

• ChemBase编号: 557093
• 分子式: C20H24ClN7O
• 平均质量: 413.90386
• 单一同位素质量: 413.1730861
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]nc(c2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1[nH]nc(c1)C)Nc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN7O/c1-14-12-15(26-25-14)13-27-10-7-16(8-11-27)28-19(6-9-22-28)24-20(29)23-18-5-3-2-4-17(18)21/h2-6,9,12,16H,7-8,10-11,13H2,1H3,(H,25,26)(H2,23,24,29)
• InChIKey: ANVGHASPZCYWGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8338995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.34909502
• LogD (pH = 7.4): 1.9890517
• Log P: 2.3466854
• 摩尔折射率: 127.2344 cm^3
• 极化性: 42.728306 Å^3
• 极化表面积: 90.87 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: 3
• Log P: 2.01
• LOG S: -5.72
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5