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

• ChemBase编号: 571251
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H28N4O2/c1-5-20-8-9-22-13(11-20)6-7-17-16(21)15-10-14(12(2)3)18-19(15)4/h10,12-13H,5-9,11H2,1-4H3,(H,17,21)
• InChIKey: LTEULKRSRWAHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91143984
• LogD (pH = 7.4): 0.71177864
• Log P: 1.0469944
• 摩尔折射率: 98.9847 cm^3
• 极化性: 33.41481 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: 0.35
• LOG S: -3.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6