1-ethyl-N-(furan-2-ylmethyl)-5-methyl-N-(3-methylbutan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 696733
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C17H25N3O2/c1-6-20-14(5)16(10-18-20)17(21)19(13(4)12(2)3)11-15-8-7-9-22-15/h7-10,12-13H,6,11H2,1-5H3
• InChIKey: WTWXYKIVTCWKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-5-methyl-N-(3-methylbutan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-5-methyl-N-(3-methylbutan-2-yl)pyrazole-4-carboxamide
• 别名: N-(1,2-dimethylpropyl)-1-ethyl-N-(2-furylmethyl)-5-methyl-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): 2.7010214
• LogD (pH = 7.4): 2.701065
• Log P: 2.7010655
• 摩尔折射率: 98.898 cm^3
• 极化性: 32.851273 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.12
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6