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

• ChemBase编号: 854073
• 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)N1CCN(Cc3cc(ccc3)C)CC1)c2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H20N6O/c1-14-3-2-4-15(11-14)13-22-7-9-23(10-8-22)18(25)16-5-6-24-17(12-16)19-20-21-24/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: HTZVUYIQLDBXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazine
• 别名: 7-{[4-(3-methylbenzyl)-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): 0.853224
• LogD (pH = 7.4): 2.085599
• Log P: 2.185939
• 摩尔折射率: 108.7265 cm^3
• 极化性: 35.735096 Å^3
• 极化表面积: 66.63 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: 0.44
• LOG S: -2.03
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3