N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 628471
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCn1nc(nc1C)C)CC(C)C
• InChI: InChI=1S/C16H26N6O/c1-6-21-15(10-14(20-21)9-11(2)3)16(23)17-7-8-22-13(5)18-12(4)19-22/h10-11H,6-9H2,1-5H3,(H,17,23)
• InChIKey: XSXZZEPMLFTMCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.346145
• LogD (pH = 7.4): 1.3471398
• Log P: 1.3471526
• 摩尔折射率: 113.1622 cm^3
• 极化性: 33.61713 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.16
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7