N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 837698
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1)C
• InChI: InChI=1S/C17H27N5O/c1-6-8-22-10-14(13(2)20-22)16(23)19-15(17(3,4)5)11-21-9-7-18-12-21/h7,9-10,12,15H,6,8,11H2,1-5H3,(H,19,23)
• InChIKey: WXDKHMWFTWCAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.574311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5435383
• LogD (pH = 7.4): 2.0080428
• Log P: 2.0751207
• 摩尔折射率: 102.5536 cm^3
• 极化性: 34.642014 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.4
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7