[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 737781
• 分子式: C14H23ClN6O
• 平均质量: 326.82502
• 单一同位素质量: 326.16218707
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1c(CC)nn(c1Cl)C)C
• InChI: InChI=1S/C14H23ClN6O/c1-5-12-11(14(15)20(3)18-12)8-19(2)9-13-17-16-10-21(13)6-7-22-4/h10H,5-9H2,1-4H3
• InChIKey: AYALIQMRVGGSPB-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]({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3006863
• LogD (pH = 7.4): 0.38765314
• Log P: 0.38888243
• 摩尔折射率: 100.5792 cm^3
• 极化性: 33.16907 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.69
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8