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

• ChemBase编号: 445928
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CC)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(nn1C)C(C)C)CC
• InChI: InChI=1S/C14H25N3O/c1-6-8-9-17(7-2)14(18)13-10-12(11(3)4)15-16(13)5/h10-11H,6-9H2,1-5H3
• InChIKey: HSQNLDKLYQAFTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 86.1258 cm^3
• 极化性: 28.228716 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6746247
• LogD (pH = 7.4): 2.6746976
• Log P: 2.6746986

Provided by Chembridge

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