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

• ChemBase编号: 650207
• 分子式: C22H29N7O2
• 平均质量: 423.51136
• 单一同位素质量: 423.2382732
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C22H29N7O2/c1-3-28-15-12-23-21(28)16-27-13-9-17(10-14-27)29-20(8-11-24-29)26-22(30)25-18-6-4-5-7-19(18)31-2/h4-8,11-12,15,17H,3,9-10,13-14,16H2,1-2H3,(H2,25,26,30)
• InChIKey: FRHNSAIWLQSQOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3089718
• LogD (pH = 7.4): 1.6055865
• Log P: 1.7645947
• 摩尔折射率: 132.6635 cm^3
• 极化性: 45.200386 Å^3
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.76
• LOG S: -5.22
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 5