N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(morpholin-3-yl)acetamide

• ChemBase编号: 716446
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1n(cc(c1)CCCN(C(=O)CC1NCCOC1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)CC1COCCN1
• InChI: InChI=1S/C14H24N4O2/c1-17(6-3-4-12-9-16-18(2)10-12)14(19)8-13-11-20-7-5-15-13/h9-10,13,15H,3-8,11H2,1-2H3
• InChIKey: OROBLZHMMSOXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3993826
• LogD (pH = 7.4): -0.6827652
• Log P: -0.110643245
• 摩尔折射率: 88.7097 cm^3
• 极化性: 30.023857 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: -1.28
• LOG S: -1.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6