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

• ChemBase编号: 370893
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)NC(Cn1nccc1)C
• Canonical SMILES: CC(Nc1nc2CCCc2cc1C(=O)N)Cn1cccn1
• InChI: InChI=1S/C15H19N5O/c1-10(9-20-7-3-6-17-20)18-15-12(14(16)21)8-11-4-2-5-13(11)19-15/h3,6-8,10H,2,4-5,9H2,1H3,(H2,16,21)(H,18,19)
• InChIKey: KXZLZVXICNBEAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1302956
• LogD (pH = 7.4): 1.8274413
• Log P: 1.8512068
• 摩尔折射率: 93.3554 cm^3
• 极化性: 29.908026 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.19
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5