[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 785451
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(ncnn1CC)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1ncnn1CC)Cc1cccnc1
• InChI: InChI=1S/C19H23N5O/c1-3-24-19(21-15-22-24)14-23(12-16-7-6-10-20-11-16)13-17-8-4-5-9-18(17)25-2/h4-11,15H,3,12-14H2,1-2H3
• InChIKey: KBIPZPQVRUKHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0158732
• LogD (pH = 7.4): 2.157423
• Log P: 2.15956
• 摩尔折射率: 110.2853 cm^3
• 极化性: 37.707672 Å^3
• 极化表面积: 56.07 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: 1.96
• LOG S: -1.03
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8