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

• ChemBase编号: 836721
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(cnn1)CC)CN(Cc1cc(OCc2ncccc2)ccc1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cccc(c1)OCc1ccccn1)C
• InChI: InChI=1S/C19H23N5O/c1-3-24-15-21-22-19(24)13-23(2)12-16-7-6-9-18(11-16)25-14-17-8-4-5-10-20-17/h4-11,15H,3,12-14H2,1-2H3
• InChIKey: KPGFDHVVEMYQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85561454
• LogD (pH = 7.4): 1.6175919
• Log P: 1.6444458
• 摩尔折射率: 99.7533 cm^3
• 极化性: 37.715324 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: 2.07
• LOG S: -1.12
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8