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

• ChemBase编号: 343938
• 分子式: C22H29ClN6O2
• 平均质量: 444.95766
• 单一同位素质量: 444.20405188
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CN(CCC2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H29ClN6O2/c1-27-12-4-5-16(15-27)21(30)28-13-9-17(10-14-28)29-20(8-11-24-29)26-22(31)25-19-7-3-2-6-18(19)23/h2-3,6-8,11,16-17H,4-5,9-10,12-15H2,1H3,(H2,25,26,31)
• InChIKey: QEMRMHSYTPMXOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.84106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0938532
• LogD (pH = 7.4): 0.47051695
• Log P: 2.0325246
• 摩尔折射率: 134.3089 cm^3
• 极化性: 46.181263 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -5.27
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4