4-{1-benzyl-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 438688
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C1CCN(CC1)C(C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H37N5O2/c1-20(2)28-11-8-22(9-12-28)30-13-10-24-23(19-30)25(26(32)29-14-16-33-17-15-29)27-31(24)18-21-6-4-3-5-7-21/h3-7,20,22H,8-19H2,1-2H3
• InChIKey: SOPAREKRQKVHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-[1-benzyl-5-(1-isopropylpiperidin-4-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-benzyl-5-(1-isopropyl-4-piperidinyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0349069
• LogD (pH = 7.4): -0.1064976
• Log P: 2.0636954
• 摩尔折射率: 143.607 cm^3
• 极化性: 50.431755 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.52
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4