1-(1H-indazol-6-yl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 703410
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(=O)N(c2cc3[nH]ncc3cc2)CC1
• Canonical SMILES: O=C1CN(CCN1c1ccc2c(c1)[nH]nc2)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C18H19N7O2/c26-16-11-23(18(27)17-22-21-15-3-1-2-6-25(15)17)7-8-24(16)13-5-4-12-10-19-20-14(12)9-13/h4-5,9-10H,1-3,6-8,11H2,(H,19,20)
• InChIKey: NNBQXCZPLUZPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-6-yl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(1H-indazol-6-yl)-4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperazin-2-one
• 别名: 1-(1H-indazol-6-yl)-4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.854816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4840281
• LogD (pH = 7.4): -0.48395392
• Log P: -0.48393792
• 摩尔折射率: 99.9356 cm^3
• 极化性: 37.357857 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.81
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 2