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

• ChemBase编号: 488594
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1([nH]nc(c1)C)C(=O)NCCC1OCCN(C1)CC(C)C
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H26N4O2/c1-11(2)9-19-6-7-21-13(10-19)4-5-16-15(20)14-8-12(3)17-18-14/h8,11,13H,4-7,9-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: PFVHYNPIWAEZFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9440916
• LogD (pH = 7.4): -0.1767183
• Log P: 0.46778622
• 摩尔折射率: 83.5629 cm^3
• 极化性: 31.657495 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