1-(2-hydroxyethyl)-5-[3-(5-methylfuran-2-yl)butyl]-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 420709
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c12c(nn(c1CCN(C2)CCC(c1oc(cc1)C)C)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)CCC(c1ccc(o1)C)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H34N4O3/c1-18(24-10-9-19(2)33-24)11-13-29-14-12-23-22(17-29)25(28-30(23)15-16-31)26(32)27-20(3)21-7-5-4-6-8-21/h4-10,18,20,31H,11-17H2,1-3H3,(H,27,32)
• InChIKey: TYVDSMLCWJRTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-[3-(5-methylfuran-2-yl)butyl]-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-5-[3-(5-methylfuran-2-yl)butyl]-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-5-[3-(5-methyl-2-furyl)butyl]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71267956
• LogD (pH = 7.4): 2.4230676
• Log P: 2.91138
• 摩尔折射率: 141.8632 cm^3
• 极化性: 49.229862 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.35
• LOG S: -6.21
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 9