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

• ChemBase编号: 436070
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12n(nnn1)ccc(C(=O)N1C(CN(c3ccc(cc3)OC)CC1)C)c2
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H20N6O2/c1-13-12-22(15-3-5-16(26-2)6-4-15)9-10-23(13)18(25)14-7-8-24-17(11-14)19-20-21-24/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: GXQUNWJPZDGJIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0786107
• LogD (pH = 7.4): 2.0978181
• Log P: 2.0980685
• 摩尔折射率: 110.4532 cm^3
• 极化性: 36.13158 Å^3
• 极化表面积: 75.86 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: 0.03
• LOG S: -3.1
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3