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

• ChemBase编号: 321835
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C18H28N6O2/c1-14-11-15(2)24(21-14)13-16-12-17(20-19-16)18(25)22(3)5-4-6-23-7-9-26-10-8-23/h11-12H,4-10,13H2,1-3H3,(H,19,20)
• InChIKey: ICAGQHQHOVIZRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.149174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.193696
• LogD (pH = 7.4): 0.09730389
• Log P: 0.22464216
• 摩尔折射率: 113.3389 cm^3
• 极化性: 37.916073 Å^3

Provided by Chembridge

• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.46