N-butyl-1-ethyl-N-(furan-2-ylmethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 683907
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1c(C)nn(c1C)CC)Cc1ccco1
• InChI: InChI=1S/C17H25N3O2/c1-5-7-10-19(12-15-9-8-11-22-15)17(21)16-13(3)18-20(6-2)14(16)4/h8-9,11H,5-7,10,12H2,1-4H3
• InChIKey: JXRBEVJIQLKTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-ethyl-N-(furan-2-ylmethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-butyl-1-ethyl-N-(furan-2-ylmethyl)-3,5-dimethylpyrazole-4-carboxamide
• 别名: N-butyl-1-ethyl-N-(2-furylmethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.495002
• LogD (pH = 7.4): 2.4954507
• Log P: 2.4954565
• 摩尔折射率: 99.2001 cm^3
• 极化性: 32.772434 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 3.25
• LOG S: -4.19
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 7