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

• ChemBase编号: 614887
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCCC1OCCN(C1)C)C
• InChI: InChI=1S/C15H26N4O2/c1-11(2)8-12-9-14(18-17-12)15(20)16-5-4-13-10-19(3)6-7-21-13/h9,11,13H,4-8,10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: MWLVXCBYJYZMTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.783698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9389222
• LogD (pH = 7.4): 0.54414886
• Log P: 0.75511193
• 摩尔折射率: 83.5952 cm^3
• 极化性: 31.657068 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.17
• LOG S: -2.8
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6