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

• ChemBase编号: 682592
• 分子式: C22H30ClN5O
• 平均质量: 415.9595
• 单一同位素质量: 415.21388829
• SMILES: c1(n(ncc1)C1CCN(C(CC2(CC2)C)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(CC1(C)CC1)C)Nc1ccccc1Cl
• InChI: InChI=1S/C22H30ClN5O/c1-16(15-22(2)10-11-22)27-13-8-17(9-14-27)28-20(7-12-24-28)26-21(29)25-19-6-4-3-5-18(19)23/h3-7,12,16-17H,8-11,13-15H2,1-2H3,(H2,25,26,29)
• InChIKey: KHJNTSRHBHVZTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.895505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66908383
• LogD (pH = 7.4): 1.5661017
• Log P: 3.7656856
• 摩尔折射率: 129.9793 cm^3
• 极化性: 44.862537 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -6.4
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6