N-cyclopentyl-1-(2-methylpropyl)-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 581651
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c12c(nn(c1CCN(C2)CCN1CCOCC1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)CCN1CCOCC1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H37N5O2/c1-17(2)15-27-20-7-8-26(10-9-25-11-13-29-14-12-25)16-19(20)21(24-27)22(28)23-18-5-3-4-6-18/h17-18H,3-16H2,1-2H3,(H,23,28)
• InChIKey: BLTUCHLGXRQBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12557018
• LogD (pH = 7.4): 1.5423844
• Log P: 1.9330066
• 摩尔折射率: 127.6557 cm^3
• 极化性: 44.526417 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.27
• LOG S: -3.05
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6