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

• ChemBase编号: 462769
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1[nH]nc(c1C)CC)Cc1ccco1
• InChI: InChI=1S/C16H23N3O2/c1-4-6-9-19(11-13-8-7-10-21-13)16(20)15-12(3)14(5-2)17-18-15/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18)
• InChIKey: NDNBDDQLOGRWIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68327
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.949257
• LogD (pH = 7.4): 2.949346
• Log P: 2.9493694
• 摩尔折射率: 83.6314 cm^3
• 极化性: 31.01675 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.32
• LOG S: -3.29
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 7