[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 668804
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1([nH]nc(c1)CN(Cc1cc2c(CN(C2)C)cc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C19H28N4/c1-19(2,3)18-9-17(20-21-18)13-22(4)10-14-6-7-15-11-23(5)12-16(15)8-14/h6-9H,10-13H2,1-5H3,(H,20,21)
• InChIKey: USHMPCMXNMFCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.915055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.120272055
• LogD (pH = 7.4): 2.6065774
• Log P: 3.1824532
• 摩尔折射率: 98.0192 cm^3
• 极化性: 37.40985 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.89
• LOG S: -2.94
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5