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

• ChemBase编号: 817193
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(C(c1ncccc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C19H23N5O/c1-15(18-6-4-5-9-21-18)23(2)11-16-7-8-19(25-3)17(10-16)12-24-14-20-13-22-24/h4-10,13-15H,11-12H2,1-3H3
• InChIKey: CNTQBSIKRWHSOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47013393
• LogD (pH = 7.4): 2.070953
• Log P: 2.3798218
• 摩尔折射率: 110.1814 cm^3
• 极化性: 37.70754 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: 1.51
• LOG S: -0.64
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7