2-methoxy-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 525092
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCn1ncc(c1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCn1ncc(c1)C
• InChI: InChI=1S/C16H20N4O2/c1-11-9-18-20(10-11)7-6-17-15(21)13-8-12-4-3-5-14(12)19-16(13)22-2/h8-10H,3-7H2,1-2H3,(H,17,21)
• InChIKey: WFMNGRJXDNLMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[2-(4-methylpyrazol-1-yl)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.413672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8906131
• LogD (pH = 7.4): 1.8912711
• Log P: 1.8912798
• 摩尔折射率: 95.1439 cm^3
• 极化性: 31.299738 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.34
• LOG S: -3.39
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5