N-{2-[ethyl(methyl)amino]butyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 492220
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(N(CC)C)CC
• Canonical SMILES: CCC(N(CC)C)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C16H30N4O/c1-7-14(19(5)8-2)11-17-16(21)15-10-13(9-12(3)4)18-20(15)6/h10,12,14H,7-9,11H2,1-6H3,(H,17,21)
• InChIKey: GSFIZBHVLOERGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(methyl)amino]butyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[ethyl(methyl)amino]butyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-{2-[ethyl(methyl)amino]butyl}-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.421489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0464759
• LogD (pH = 7.4): 0.39218697
• Log P: 2.273467
• 摩尔折射率: 98.8925 cm^3
• 极化性: 33.43878 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8