4-(2-methoxyphenyl)-2-methyl-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperazine

• ChemBase编号: 733146
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1nc2c(n1C)ncc(C(=O)N1C(CN(c3c(OC)cccc3)CC1)C)c2
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C19H22N6O2/c1-13-12-24(16-6-4-5-7-17(16)27-3)8-9-25(13)19(26)14-10-15-18(20-11-14)23(2)22-21-15/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: HCLPTYLXDUYDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperazine
• 别名: 6-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8695248
• LogD (pH = 7.4): 1.8698794
• Log P: 1.8698839
• 摩尔折射率: 113.3722 cm^3
• 极化性: 38.559235 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.51
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3