1-methyl-3-(2-methylpropyl)-N-[2-(morpholin-4-yl)butyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 528413
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H30N4O2/c1-5-15(21-6-8-23-9-7-21)12-18-17(22)16-11-14(10-13(2)3)19-20(16)4/h11,13,15H,5-10,12H2,1-4H3,(H,18,22)
• InChIKey: HKHNLYXSDKHRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[2-(morpholin-4-yl)butyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[2-(morpholin-4-yl)butyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(4-morpholinyl)butyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.421482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65145224
• LogD (pH = 7.4): 1.6458564
• Log P: 1.6981586
• 摩尔折射率: 103.2184 cm^3
• 极化性: 35.253006 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7