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

• ChemBase编号: 789828
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)CC2NCCOC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)CC1COCCN1
• InChI: InChI=1S/C18H24N4O2/c1-13-9-14(2)22(21-13)11-15-3-5-16(6-4-15)20-18(23)10-17-12-24-8-7-19-17/h3-6,9,17,19H,7-8,10-12H2,1-2H3,(H,20,23)
• InChIKey: ICCWWURUMJNPCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0102888
• LogD (pH = 7.4): 0.7089303
• Log P: 1.2809508
• 摩尔折射率: 105.7566 cm^3
• 极化性: 35.750114 Å^3
• 极化表面积: 68.18 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: 0.46
• LOG S: -1.99
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5