1-ethyl-N-[2-(1H-imidazol-1-yl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 656833
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC(n1cncc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(n1cncc1)C)C(C)C
• InChI: InChI=1S/C15H23N5O/c1-5-20-14(8-13(18-20)11(2)3)15(21)17-9-12(4)19-7-6-16-10-19/h6-8,10-12H,5,9H2,1-4H3,(H,17,21)
• InChIKey: TUXKRKOAPLIBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(1H-imidazol-1-yl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(imidazol-1-yl)propyl]-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(1H-imidazol-1-yl)propyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.390737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92204565
• LogD (pH = 7.4): 1.3867067
• Log P: 1.4506255
• 摩尔折射率: 93.7148 cm^3
• 极化性: 30.966238 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.92
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6