1-ethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 577214
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1[nH]cc(n1)C)CC)CC(C)C
• InChI: InChI=1S/C17H27N5O/c1-6-14(16-18-10-12(5)19-16)20-17(23)15-9-13(8-11(3)4)21-22(15)7-2/h9-11,14H,6-8H2,1-5H3,(H,18,19)(H,20,23)
• InChIKey: OCLVIZIVMQSIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.811089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6372393
• LogD (pH = 7.4): 2.20116
• Log P: 2.2175515
• 摩尔折射率: 102.4344 cm^3
• 极化性: 34.56643 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.9
• LOG S: -3.14
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7