1-ethyl-3,5-dimethyl-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole

• ChemBase编号: 413442
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(C(=O)N2C(C=CC2)CCC)c(nn(c1C)CC)C
• Canonical SMILES: CCCC1C=CCN1C(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C15H23N3O/c1-5-8-13-9-7-10-17(13)15(19)14-11(3)16-18(6-2)12(14)4/h7,9,13H,5-6,8,10H2,1-4H3
• InChIKey: NDACBHNWMIBVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-3,5-dimethyl-4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)pyrazole
• 别名: 1-ethyl-3,5-dimethyl-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.125741
• LogD (pH = 7.4): 2.1261888
• Log P: 2.1261945
• 摩尔折射率: 90.2164 cm^3
• 极化性: 29.021132 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4