N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 506013
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(Sc2c(NC(=O)CC3NCCOC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)CC1NCCOC1
• InChI: InChI=1S/C17H22N4O2S/c1-11-17(12(2)21-20-11)24-15-6-4-3-5-14(15)19-16(22)9-13-10-23-8-7-18-13/h3-6,13,18H,7-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: RUWDNYUDBOZYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(morpholin-3-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.937365
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.668186
• LogD (pH = 7.4): 1.0495483
• Log P: 1.621551
• 摩尔折射率: 98.6121 cm^3
• 极化性: 37.040752 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 1.41
• LOG S: -2.93
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5