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

• ChemBase编号: 776444
• 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(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(Cc1[nH]nc(c1)C)C)CC(C)C
• InChI: InChI=1S/C17H27N5O/c1-6-22-16(10-15(21-22)7-11(2)3)17(23)18-12(4)8-14-9-13(5)19-20-14/h9-12H,6-8H2,1-5H3,(H,18,23)(H,19,20)
• InChIKey: NSNXQKPSBMQGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.374473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8708812
• LogD (pH = 7.4): 1.8722705
• Log P: 1.8722882
• 摩尔折射率: 103.9838 cm^3
• 极化性: 34.557007 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: 1.93
• LOG S: -3.16
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7