2-methyl-4-(2-methylphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazine

• ChemBase编号: 550303
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12n(nnn1)ccc(C(=O)N1C(CN(c3c(C)cccc3)CC1)C)c2
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccn2c(c1)nnn2)c1ccccc1C
• InChI: InChI=1S/C18H20N6O/c1-13-5-3-4-6-16(13)22-9-10-23(14(2)12-22)18(25)15-7-8-24-17(11-15)19-20-21-24/h3-8,11,14H,9-10,12H2,1-2H3
• InChIKey: WSAUPPSYPNZMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazine
• 别名: 7-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7607064
• LogD (pH = 7.4): 2.7690537
• Log P: 2.7691612
• 摩尔折射率: 109.0312 cm^3
• 极化性: 35.35816 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.23
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2