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

• ChemBase编号: 775073
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H16F3N3O2/c1-25-16-12(8-10-4-2-6-13(10)22-16)15(24)23-14(17(18,19)20)11-5-3-7-21-9-11/h3,5,7-9,14H,2,4,6H2,1H3,(H,23,24)
• InChIKey: HZBMVBKIIAFRQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.327494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6083496
• LogD (pH = 7.4): 2.6690953
• Log P: 2.6699414
• 摩尔折射率: 84.6863 cm^3
• 极化性: 31.160711 Å^3
• 极化表面积: 64.11 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: 3.48
• LOG S: -3.43
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5