[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[(1,2,2-trimethylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 407337
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1(c(nn(c1)C)C)CN(CC1C(N(CC1)C)(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)CC1CCN(C1(C)C)C
• InChI: InChI=1S/C15H28N4/c1-12-13(10-19(6)16-12)9-17(4)11-14-7-8-18(5)15(14,2)3/h10,14H,7-9,11H2,1-6H3
• InChIKey: MINBJBDRVOTXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[(1,2,2-trimethylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl)[(1,2,2-trimethylpyrrolidin-3-yl)methyl]amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.0326014
• LogD (pH = 7.4): -1.7642221
• Log P: 1.2554195
• 摩尔折射率: 92.7219 cm^3
• 极化性: 31.405558 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.7
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4