1-[1-(3-phenylpropyl)-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 487283
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1cscc1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1cscc1)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O2S/c31-22-8-14-29(15-9-22)26(32)25-23-18-28(17-21-11-16-33-19-21)13-10-24(23)30(27-25)12-4-7-20-5-2-1-3-6-20/h1-3,5-6,11,16,19,22,31H,4,7-10,12-15,17-18H2
• InChIKey: KDLBMVNZDDHNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-phenylpropyl)-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[1-(3-phenylpropyl)-5-(thiophen-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[1-(3-phenylpropyl)-5-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6244252
• LogD (pH = 7.4): 2.9188588
• Log P: 3.038211
• 摩尔折射率: 144.7127 cm^3
• 极化性: 50.36414 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.91
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7