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

• ChemBase编号: 432701
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C17H26N6O2/c1-13-10-14(2)23(21-13)12-15-11-16(20-19-15)17(24)18-4-3-5-22-6-8-25-9-7-22/h10-11H,3-9,12H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: SCSPCQDNVBLHMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.255652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4224414
• LogD (pH = 7.4): -0.16373365
• Log P: -0.20873788
• 摩尔折射率: 108.4422 cm^3
• 极化性: 36.081383 Å^3
• 极化表面积: 88.07 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: 6
• 质子供体: 2
• Log P: 0.85
• LOG S: -3.72
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7