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

• ChemBase编号: 727915
• 分子式: C19H20ClN5
• 平均质量: 353.8486
• 单一同位素质量: 353.14072335
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1nc(nn1c1ccc(cc1)Cl)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C19H20ClN5/c1-24(12-14-3-2-10-21-11-14)13-18-22-19(15-4-5-15)23-25(18)17-8-6-16(20)7-9-17/h2-3,6-11,15H,4-5,12-13H2,1H3
• InChIKey: SJOVFQMLIQWNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(4-chlorophenyl)-3-cyclopropyl-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): 3.1470032
• LogD (pH = 7.4): 3.6924317
• Log P: 3.706558
• 摩尔折射率: 100.7476 cm^3
• 极化性: 38.83174 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.24
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6