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

• ChemBase编号: 753853
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C15H26N4O2/c1-12(2)10-13-11-14(18(3)17-13)15(20)16-4-5-19-6-8-21-9-7-19/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: QLHSZWSWESCUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.425405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19408065
• LogD (pH = 7.4): 0.7446794
• Log P: 0.7590612
• 摩尔折射率: 94.2756 cm^3
• 极化性: 31.57803 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: -0.3
• LOG S: -2.4
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6