[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 536011
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(ncnn1CC)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: CCn1ncnc1CN(Cc1ccncc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5/c1-2-24-18(21-14-22-24)13-23(12-16-7-9-20-10-8-16)11-15-3-5-17(19)6-4-15/h3-10,14H,2,11-13H2,1H3
• InChIKey: IBCHHFYNSPQGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1209302
• LogD (pH = 7.4): 2.4535267
• Log P: 2.459933
• 摩尔折射率: 104.0385 cm^3
• 极化性: 34.84091 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.13
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7