({2-methoxy-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 704243
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1nc(cn1Cc1ccncc1)c1cc(c(cc1)OC)CN(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)c1nnn(c1)Cc1ccncc1
• InChI: InChI=1S/C18H21N5O/c1-22(2)12-16-10-15(4-5-18(16)24-3)17-13-23(21-20-17)11-14-6-8-19-9-7-14/h4-10,13H,11-12H2,1-3H3
• InChIKey: DSQALWDQCPHINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-methoxy-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({2-methoxy-5-[1-(pyridin-4-ylmethyl)-1,2,3-triazol-4-yl]phenyl}methyl)dimethylamine
• 别名: 1-{2-methoxy-5-[1-(pyridin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}-N,N-dimethylmethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -0.3
• 极化表面积: 56.07 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34677494
• LogD (pH = 7.4): 1.5831857
• Log P: 2.343832
• 摩尔折射率: 105.5442 cm^3
• 极化性: 37.24645 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6