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

• ChemBase编号: 722207
• 分子式: C24H26ClN5O2
• 平均质量: 451.94854
• 单一同位素质量: 451.17750278
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2)Nc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN5O2/c25-20-3-1-2-4-21(20)27-24(31)28-23-7-11-26-30(23)19-8-12-29(13-9-19)16-17-5-6-22-18(15-17)10-14-32-22/h1-7,11,15,19H,8-10,12-14,16H2,(H2,27,28,31)
• InChIKey: JNQDYNDXIPDUIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.835288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0870978
• LogD (pH = 7.4): 2.8526492
• Log P: 3.8733473
• 摩尔折射率: 138.8508 cm^3
• 极化性: 47.69067 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.69
• LOG S: -6.5
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5