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

• ChemBase编号: 484119
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12CN(C(=O)C3CN(Cc4occc4)CCC3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-2-17-16-13-23(9-7-18(16)21-20-17)19(24)14-5-3-8-22(11-14)12-15-6-4-10-25-15/h4,6,10,14H,2-3,5,7-9,11-13H2,1H3,(H,20,21)
• InChIKey: KTDBBUCWKYEFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(furan-2-ylmethyl)piperidine
• 别名: 3-ethyl-5-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 1.61
• LOG S: -3.07
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 97.651 cm^3
• 极化性: 36.88982 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.468934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4577495
• LogD (pH = 7.4): 0.29013085
• Log P: 1.4360682