1-methyl-N-[3-(morpholin-4-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 765387
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C15H26N4O2/c1-3-5-13-12-14(18(2)17-13)15(20)16-6-4-7-19-8-10-21-11-9-19/h12H,3-11H2,1-2H3,(H,16,20)
• InChIKey: CJDIDEJMGALTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(morpholin-4-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(morpholin-4-yl)propyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[3-(4-morpholinyl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.444199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97116774
• LogD (pH = 7.4): 0.3883229
• Log P: 0.53200185
• 摩尔折射率: 94.5924 cm^3
• 极化性: 31.578075 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7