[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 397309
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1n(cc(n1)CN(C(c1ncccc1)COC)C)c1ccccc1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-22(18(14-24-2)17-10-6-7-11-19-17)12-15-13-23(21-20-15)16-8-4-3-5-9-16/h3-11,13,18H,12,14H2,1-2H3
• InChIKey: YFWPWWPQWMPEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• 别名: 2-methoxy-N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2856994
• LogD (pH = 7.4): 2.451722
• Log P: 2.4543104
• 摩尔折射率: 93.5195 cm^3
• 极化性: 36.649635 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -0.31
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7