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

• ChemBase编号: 598326
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(C(=O)N2Cc3c([nH]nc3)CC2)noc(c1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-23(28-11-8-21-19(15-28)14-24-25-21)22-13-20(30-26-22)16-27-9-6-18(7-10-27)12-17-4-2-1-3-5-17/h1-5,13-14,18H,6-12,15-16H2,(H,24,25)
• InChIKey: GNDTYGNIULNUGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29232377
• LogD (pH = 7.4): 1.9593195
• Log P: 2.358635
• 摩尔折射率: 117.4041 cm^3
• 极化性: 43.55596 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.51
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5