3-methyl-1-(2-methylpropyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazin-2-one

• ChemBase编号: 560544
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C15H20N6O2/c1-10(2)9-19-6-7-20(11(3)14(19)22)15(23)12-4-5-21-13(8-12)16-17-18-21/h4-5,8,10-11H,6-7,9H2,1-3H3
• InChIKey: SDOWVPILHQJZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625944
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8608602
• LogD (pH = 7.4): 0.8608603
• Log P: 0.8608603
• 摩尔折射率: 96.9919 cm^3
• 极化性: 31.497627 Å^3
• 极化表面积: 83.7 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: -0.63
• LOG S: -2.28
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3