1-(propan-2-yl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine

• ChemBase编号: 403783
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-11(2)18-6-3-12(4-7-18)15(20)19-8-5-14-13(10-19)9-16-17-14/h9,11-12H,3-8,10H2,1-2H3,(H,16,17)
• InChIKey: ANVSKHYMWMEGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine
• IUPAC传统名: 1-isopropyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine
• 别名: 5-[(1-isopropyl-4-piperidinyl)carbonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5599084
• LogD (pH = 7.4): -1.1509436
• Log P: 0.77544165
• 摩尔折射率: 80.1848 cm^3
• 极化性: 30.507727 Å^3
• 极化表面积: 52.23 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: 1.19
• LOG S: -2.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2