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

• ChemBase编号: 738066
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H27N5O/c1-6-8-13(16-18-9-10-21(16)5)19-17(23)15-11-14(12(3)4)20-22(15)7-2/h9-13H,6-8H2,1-5H3,(H,19,23)
• InChIKey: QFADLVMSJUGHGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.426711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.055887
• LogD (pH = 7.4): 2.550753
• Log P: 2.5658245
• 摩尔折射率: 102.7655 cm^3
• 极化性: 34.56133 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: 1.68
• LOG S: -2.95
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7