3-methyl-1-(prop-2-en-1-yl)-4-[(3-propylpyrrolidin-1-yl)methyl]-1H-pyrazole

• ChemBase编号: 450189
• 分子式: C15H25N3
• 平均质量: 247.3791
• 单一同位素质量: 247.20484782
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(CC1)CCC
• Canonical SMILES: CCCC1CCN(C1)Cc1cn(nc1C)CC=C
• InChI: InChI=1S/C15H25N3/c1-4-6-14-7-9-17(10-14)11-15-12-18(8-5-2)16-13(15)3/h5,12,14H,2,4,6-11H2,1,3H3
• InChIKey: NIXZTRXOZVVTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(prop-2-en-1-yl)-4-[(3-propylpyrrolidin-1-yl)methyl]-1H-pyrazole
• IUPAC传统名: 3-methyl-1-(prop-2-en-1-yl)-4-[(3-propylpyrrolidin-1-yl)methyl]pyrazole
• 别名: 1-allyl-3-methyl-4-[(3-propylpyrrolidin-1-yl)methyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.4204972
• LogD (pH = 7.4): 1.0743479
• Log P: 2.8650303
• 摩尔折射率: 88.4729 cm^3
• 极化性: 29.727179 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: 3.29
• LOG S: -2.81
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6