N-phenyl-3-({[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide

• ChemBase编号: 454399
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(N1C(CC(=O)NCCn2nccc2)COCC1)Nc1ccccc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Nc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C18H23N5O3/c24-17(19-8-10-22-9-4-7-20-22)13-16-14-26-12-11-23(16)18(25)21-15-5-2-1-3-6-15/h1-7,9,16H,8,10-14H2,(H,19,24)(H,21,25)
• InChIKey: JHJXKZKOIMPYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-3-({[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide
• IUPAC传统名: N-phenyl-3-({[2-(pyrazol-1-yl)ethyl]carbamoyl}methyl)morpholine-4-carboxamide
• 别名: 3-(2-oxo-2-{[2-(1H-pyrazol-1-yl)ethyl]amino}ethyl)-N-phenyl-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.36499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5272072
• LogD (pH = 7.4): 0.52733773
• Log P: 0.5273398
• 摩尔折射率: 108.6311 cm^3
• 极化性: 36.84632 Å^3
• 极化表面积: 88.49 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: 2
• Log P: -0.45
• LOG S: -2.73
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6