N-cyclobutyl-2-(4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetamide

• ChemBase编号: 743102
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1(ncc(c1)CN1C(CC(=O)NC2CCC2)COCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(CC1COCCN1Cc1cnn(c1)c1cccc(c1)F)NC1CCC1
• InChI: InChI=1S/C20H25FN4O2/c21-16-3-1-6-18(9-16)25-13-15(11-22-25)12-24-7-8-27-14-19(24)10-20(26)23-17-4-2-5-17/h1,3,6,9,11,13,17,19H,2,4-5,7-8,10,12,14H2,(H,23,26)
• InChIKey: DMCWNGMJTREQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-(4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-cyclobutyl-2-(4-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}morpholin-3-yl)acetamide
• 别名: N-cyclobutyl-2-(4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.346796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0885764
• LogD (pH = 7.4): 1.9861994
• Log P: 2.0262923
• 摩尔折射率: 101.2386 cm^3
• 极化性: 39.29512 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.8
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6