methyl 4-(4-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)benzoate

• ChemBase编号: 656941
• 分子式: C18H18N6O4
• 平均质量: 382.37332
• 单一同位素质量: 382.13895309
• SMILES: n12c(=O)c(C(=O)N3CCN(c4ccc(C(=O)OC)cc4)CC3)c[nH]c1ncn2
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C18H18N6O4/c1-28-17(27)12-2-4-13(5-3-12)22-6-8-23(9-7-22)15(25)14-10-19-18-20-11-21-24(18)16(14)26/h2-5,10-11H,6-9H2,1H3,(H,19,20,21)
• InChIKey: CKQCQPJRCAGMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)benzoate
• 别名: methyl 4-{4-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.943828
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9833224
• LogD (pH = 7.4): 0.98219687
• Log P: 0.98337525
• 摩尔折射率: 102.4848 cm^3
• 极化性: 36.96176 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.25
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4