1-cycloheptyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one

• ChemBase编号: 482076
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(CC(C(=O)N2Cc3c(n[nH]c3)CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C1CCC(CN1C1CCCCCC1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H28N4O2/c24-18-8-7-14(13-23(18)16-5-3-1-2-4-6-16)19(25)22-10-9-17-15(12-22)11-20-21-17/h11,14,16H,1-10,12-13H2,(H,20,21)
• InChIKey: UFVXBIWJEHTKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cycloheptyl-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one
• 别名: 1-cycloheptyl-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 13.64376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4498503
• LogD (pH = 7.4): 1.4499042
• Log P: 1.4499052
• 摩尔折射率: 96.1041 cm^3
• 极化性: 36.84272 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2