{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(propyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 441517
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(Cc1cc(Cn2cncn2)c(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C21H27N5/c1-4-8-25(12-19-6-5-7-22-11-19)13-20-10-21(18(3)9-17(20)2)14-26-16-23-15-24-26/h5-7,9-11,15-16H,4,8,12-14H2,1-3H3
• InChIKey: BOPXZJUXKUZPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(propyl)(pyridin-3-ylmethyl)amine
• 别名: N-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6994175
• LogD (pH = 7.4): 2.3721836
• Log P: 3.7934299
• 摩尔折射率: 119.1015 cm^3
• 极化性: 40.57598 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.49
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8