N-{1-[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide

• ChemBase编号: 318646
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)CSc1ccccc1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C24H33N5O3S/c30-22(25-19-24(9-5-2-6-10-24)28-11-13-32-14-12-28)17-29-16-20(15-26-29)27-23(31)18-33-21-7-3-1-4-8-21/h1,3-4,7-8,15-16H,2,5-6,9-14,17-19H2,(H,25,30)(H,27,31)
• InChIKey: SMSLVRMVTKIOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{1-[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)methyl]pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• 别名: N-{1-[2-({[1-(4-morpholinyl)cyclohexyl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19632897
• LogD (pH = 7.4): 1.7689085
• Log P: 2.0481744
• 摩尔折射率: 143.0307 cm^3
• 极化性: 50.57794 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9