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

• ChemBase编号: 485348
• 分子式: C24H26ClN5O
• 平均质量: 435.94914
• 单一同位素质量: 435.18258816
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(C2)cccc3)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26ClN5O/c25-21-7-3-4-8-22(21)27-24(31)28-23-9-12-26-30(23)19-10-13-29(14-11-19)20-15-17-5-1-2-6-18(17)16-20/h1-9,12,19-20H,10-11,13-16H2,(H2,27,28,31)
• InChIKey: SVJHAJNMGFVUSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.845516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0645875
• LogD (pH = 7.4): 2.5120513
• Log P: 4.2490053
• 摩尔折射率: 136.8128 cm^3
• 极化性: 46.93065 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -7.15
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4