1-[5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 819710
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1occc1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O3/c30-20-9-13-28(14-10-20)25(31)24-22-18-27(17-21-7-4-16-32-21)12-11-23(22)29(26-24)15-8-19-5-2-1-3-6-19/h1-7,16,20,30H,8-15,17-18H2
• InChIKey: NBHOFHYEUDWKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(furan-2-ylmethyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-(furan-2-ylmethyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-(2-furylmethyl)-1-(2-phenylethyl)-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): 0.69991934
• LogD (pH = 7.4): 1.8030769
• Log P: 1.8734472
• 摩尔折射率: 135.3968 cm^3
• 极化性: 46.74013 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.42
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 6