4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 394435
• 分子式: C15H25N3
• 平均质量: 247.3791
• 单一同位素质量: 247.20484782
• SMILES: n1(ncc(c1)CN1C(C=CC1)CCCC)C(C)C
• Canonical SMILES: CCCCC1C=CCN1Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H25N3/c1-4-5-7-15-8-6-9-17(15)11-14-10-16-18(12-14)13(2)3/h6,8,10,12-13,15H,4-5,7,9,11H2,1-3H3
• InChIKey: GZCIQTGDYDJSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]-1-isopropylpyrazole
• 别名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-isopropyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5548647
• LogD (pH = 7.4): 2.3246875
• Log P: 3.2998111
• 摩尔折射率: 89.1659 cm^3
• 极化性: 29.72756 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.52
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6