N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,2-dimethylpyrrolidin-3-amine

• ChemBase编号: 496642
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(c(n(nc1C)CCC)C)CNC1C(NCC1)(C)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC1CCNC1(C)C)C
• InChI: InChI=1S/C15H28N4/c1-6-9-19-12(3)13(11(2)18-19)10-16-14-7-8-17-15(14,4)5/h14,16-17H,6-10H2,1-5H3
• InChIKey: PACXEUHCUADEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,2-dimethylpyrrolidin-3-amine
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2,2-dimethylpyrrolidin-3-amine
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,2-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6397076
• LogD (pH = 7.4): -1.4869602
• Log P: 1.4506667
• 摩尔折射率: 91.5712 cm^3
• 极化性: 31.325018 Å^3
• 极化表面积: 41.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.13
• 极化表面积: 41.88 Å^2
• 可自由旋转的化学键: 5