N,N,1-triethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 543745
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1CC)CC(C)C)CC
• InChI: InChI=1S/C14H25N3O/c1-6-16(7-2)14(18)13-10-12(9-11(4)5)15-17(13)8-3/h10-11H,6-9H2,1-5H3
• InChIKey: TWPQVXUBBXWSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-triethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,N,2-triethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N,N,1-triethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2529378
• LogD (pH = 7.4): 2.253016
• Log P: 2.253017
• 摩尔折射率: 86.3245 cm^3
• 极化性: 28.228823 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6