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

• ChemBase编号: 437023
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2ncnn2CC)C)ccc1
• Canonical SMILES: CCn1ncnc1CN(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C18H24N6/c1-5-23-18(19-13-20-23)12-22(4)11-16-7-6-8-17(10-16)24-15(3)9-14(2)21-24/h6-10,13H,5,11-12H2,1-4H3
• InChIKey: KIZITGPVXLLRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}[(2-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1764976
• LogD (pH = 7.4): 2.1744995
• Log P: 2.2271805
• 摩尔折射率: 109.4693 cm^3
• 极化性: 37.10496 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.96
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6