2-[4-(5-cyclopropaneamido-1H-pyrazol-1-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 703055
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H26N6O2/c22-19(28)16-12-14-2-1-3-17(14)24-20(16)26-10-7-15(8-11-26)27-18(6-9-23-27)25-21(29)13-4-5-13/h6,9,12-13,15H,1-5,7-8,10-11H2,(H2,22,28)(H,25,29)
• InChIKey: VUXDPTWUBJSODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-cyclopropaneamido-1H-pyrazol-1-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(5-cyclopropaneamidopyrazol-1-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(4-{5-[(cyclopropylcarbonyl)amino]-1H-pyrazol-1-yl}piperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.348134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9214593
• LogD (pH = 7.4): 1.5176222
• Log P: 1.5348567
• 摩尔折射率: 122.1189 cm^3
• 极化性: 40.72333 Å^3
• 极化表面积: 106.14 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.17
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5