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

• ChemBase编号: 564029
• 分子式: C22H26ClN5O2
• 平均质量: 427.92714
• 单一同位素质量: 427.17750278
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H26ClN5O2/c1-2-17-7-8-18(30-17)15-27-13-10-16(11-14-27)28-21(9-12-24-28)26-22(29)25-20-6-4-3-5-19(20)23/h3-9,12,16H,2,10-11,13-15H2,1H3,(H2,25,26,29)
• InChIKey: VNWDNZVNSQILJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.834764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1411788
• LogD (pH = 7.4): 2.9151893
• Log P: 3.7734606
• 摩尔折射率: 131.1426 cm^3
• 极化性: 44.62204 Å^3
• 极化表面积: 75.33 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: 3.84
• LOG S: -6.63
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 5