{[1-(3-chloro-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 793398
• 分子式: C17H17ClFN5
• 平均质量: 345.8017832
• 单一同位素质量: 345.11565147
• SMILES: n1(c(nc(n1)C)CN(Cc1cnccc1)C)c1c(c(Cl)ccc1)F
• Canonical SMILES: CN(Cc1nc(nn1c1cccc(c1F)Cl)C)Cc1cccnc1
• InChI: InChI=1S/C17H17ClFN5/c1-12-21-16(11-23(2)10-13-5-4-8-20-9-13)24(22-12)15-7-3-6-14(18)17(15)19/h3-9H,10-11H2,1-2H3
• InChIKey: MHMRPASUBMOXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5740175
• LogD (pH = 7.4): 3.1239936
• Log P: 3.1383314
• 摩尔折射率: 93.5648 cm^3
• 极化性: 35.591026 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.93
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5