[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 765181
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1(ncnc1)c1ccc(CN(Cc2c(OC)cccc2)Cc2cnccc2)cc1
• Canonical SMILES: COc1ccccc1CN(Cc1cccnc1)Cc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C23H23N5O/c1-29-23-7-3-2-6-21(23)16-27(15-20-5-4-12-24-13-20)14-19-8-10-22(11-9-19)28-18-25-17-26-28/h2-13,17-18H,14-16H2,1H3
• InChIKey: AEFRHWSJOINGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(2-methoxyphenyl)methyl](pyridin-3-ylmethyl){[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: (2-methoxybenzyl)(pyridin-3-ylmethyl)[4-(1H-1,2,4-triazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5693543
• LogD (pH = 7.4): 3.1247091
• Log P: 3.387544
• 摩尔折射率: 115.668 cm^3
• 极化性: 44.39768 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: 3.39
• LOG S: -2.6
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8