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

• ChemBase编号: 315215
• 分子式: C18H16N8O3
• 平均质量: 392.37144
• 单一同位素质量: 392.13453641
• SMILES: n12c(=O)c(C(=O)N3CC(=O)N(c4cc5[nH]ncc5cc4)CC3C)c[nH]c1ncn2
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1c[nH]c2n(c1=O)ncn2)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H16N8O3/c1-10-7-25(12-3-2-11-5-21-23-14(11)4-12)15(27)8-24(10)16(28)13-6-19-18-20-9-22-26(18)17(13)29/h2-6,9-10H,7-8H2,1H3,(H,21,23)(H,19,20,22)
• InChIKey: QFHRCOAHUQDMHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.702145 Å^3
• 极化表面积: 129.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.933723
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4139145
• LogD (pH = 7.4): -0.41508454
• Log P: -0.41387826
• 摩尔折射率: 103.8536 cm^3

Provided by Chembridge

• 极化表面积: 132.35 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.9