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

• ChemBase编号: 684031
• 分子式: C24H22ClN5O2
• 平均质量: 447.91678
• 单一同位素质量: 447.14620265
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#Cc2ccccc2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C#Cc1ccccc1)Nc1ccccc1Cl
• InChI: InChI=1S/C24H22ClN5O2/c25-20-8-4-5-9-21(20)27-24(32)28-22-12-15-26-30(22)19-13-16-29(17-14-19)23(31)11-10-18-6-2-1-3-7-18/h1-9,12,15,19H,13-14,16-17H2,(H2,27,28,32)
• InChIKey: KYJOEIGYHBTQAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.833768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8690388
• LogD (pH = 7.4): 3.8689482
• Log P: 3.8691008
• 摩尔折射率: 134.5412 cm^3
• 极化性: 46.486515 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -8.43
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5