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

• ChemBase编号: 841874
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CCN(Cc3cc(ccc3)C)CC1)c2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C19H22N6O/c1-14-4-3-5-15(10-14)13-24-6-8-25(9-7-24)19(26)16-11-17-18(20-12-16)23(2)22-21-17/h3-5,10-12H,6-9,13H2,1-2H3
• InChIKey: AYTIIJRDAIVCJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5935513
• LogD (pH = 7.4): 1.8503574
• Log P: 1.9577544
• 摩尔折射率: 111.6455 cm^3
• 极化性: 38.174202 Å^3
• 极化表面积: 67.15 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: 0.95
• LOG S: -2.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3