[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 738586
• 分子式: C18H25ClN4
• 平均质量: 332.8709
• 单一同位素质量: 332.1767745
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1ccc2c(c1)CN(C2)C)C)Cl)C
• InChI: InChI=1S/C18H25ClN4/c1-5-17-16(18(19)23(4)20-17)12-21(2)9-13-6-7-14-10-22(3)11-15(14)8-13/h6-8H,5,9-12H2,1-4H3
• InChIKey: JGIADOPNDHDJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23360679
• LogD (pH = 7.4): 2.3631198
• Log P: 2.910561
• 摩尔折射率: 109.2383 cm^3
• 极化性: 37.35612 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.94
• LOG S: -3.13
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5