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

• ChemBase编号: 575420
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c12c(nn(c1CCN(C2)C1CCN(CC1)C(C)C)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C1CCN(CC1)C(C)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H37N5O2/c1-18(2)28-12-9-21(10-13-28)29-14-11-23-22(17-29)24(27-30(23)15-16-31)25(32)26-19(3)20-7-5-4-6-8-20/h4-8,18-19,21,31H,9-17H2,1-3H3,(H,26,32)
• InChIKey: XDBRCWYNSCWTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-5-(1-isopropylpiperidin-4-yl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-5-(1-isopropyl-4-piperidinyl)-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: 14.166913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3374424
• LogD (pH = 7.4): -0.38785046
• Log P: 1.7849927
• 摩尔折射率: 140.3469 cm^3
• 极化性: 49.24442 Å^3
• 极化表面积: 73.63 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: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -4.12
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6