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

• ChemBase编号: 371172
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(N(CC)C)(C)C
• Canonical SMILES: CCN(C(CNC(=O)c1cc(nn1C)C(C)C)(C)C)C
• InChI: InChI=1S/C15H28N4O/c1-8-18(6)15(4,5)10-16-14(20)13-9-12(11(2)3)17-19(13)7/h9,11H,8,10H2,1-7H3,(H,16,20)
• InChIKey: CMVLJFXBSPXOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4972984
• LogD (pH = 7.4): -0.098313905
• Log P: 1.8429198
• 摩尔折射率: 94.4316 cm^3
• 极化性: 31.597242 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6