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

• ChemBase编号: 594545
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N5O/c20-18(25)16-13-15-3-1-4-17(15)22-19(16)23-10-5-14(6-11-23)7-12-24-9-2-8-21-24/h2,8-9,13-14H,1,3-7,10-12H2,(H2,20,25)
• InChIKey: SLUAGSYDFRNRBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.062192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6409667
• LogD (pH = 7.4): 2.2379947
• Log P: 2.2552748
• 摩尔折射率: 110.0994 cm^3
• 极化性: 36.535076 Å^3
• 极化表面积: 77.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.43
• 极化表面积: 77.04 Å^2