1-{5-[3-(5-methylfuran-2-yl)butyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 407028
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)CCC(c1oc(cc1)C)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CCC(c1ccc(o1)C)C)CC2)CCc1ccccc1
• InChI: InChI=1S/C29H38N4O3/c1-21(27-9-8-22(2)36-27)10-15-31-16-14-26-25(20-31)28(29(35)32-17-12-24(34)13-18-32)30-33(26)19-11-23-6-4-3-5-7-23/h3-9,21,24,34H,10-20H2,1-2H3
• InChIKey: JACSNCCAEHTFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(5-methylfuran-2-yl)butyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-{5-[3-(5-methylfuran-2-yl)butyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• 别名: 1-{[5-[3-(5-methyl-2-furyl)butyl]-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

• 摩尔折射率: 154.5281 cm^3
• 极化性: 53.95049 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.177553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8379934
• LogD (pH = 7.4): 2.5421252
• Log P: 3.0153039

Provided by Chembridge

• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.83