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

• ChemBase编号: 571002
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nn(c1CCN(C2)C1CCCC1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C1CCCC1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-16(17-7-3-2-4-8-17)23-22(28)21-19-15-25(18-9-5-6-10-18)12-11-20(19)26(24-21)13-14-27/h2-4,7-8,16,18,27H,5-6,9-15H2,1H3,(H,23,28)
• InChIKey: SJKDUDUICZJDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-cyclopentyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-cyclopentyl-1-(2-hydroxyethyl)-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: 14.166903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16782933
• LogD (pH = 7.4): 1.6004179
• Log P: 2.3395054
• 摩尔折射率: 122.1416 cm^3
• 极化性: 42.19313 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.72
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6