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

• ChemBase编号: 321484
• 分子式: C21H20ClFN4O
• 平均质量: 398.8611032
• 单一同位素质量: 398.13096718
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(nc2c(c1)CCC2)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1cc2CCCc2nc1Cl)C
• InChI: InChI=1S/C21H20ClFN4O/c1-12(18-11-24-27(13(18)2)16-7-4-6-15(23)10-16)25-21(28)17-9-14-5-3-8-19(14)26-20(17)22/h4,6-7,9-12H,3,5,8H2,1-2H3,(H,25,28)
• InChIKey: YVFXDEKURNKFMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.950434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1047387
• LogD (pH = 7.4): 4.1048408
• Log P: 4.104843
• 摩尔折射率: 108.9589 cm^3
• 极化性: 40.642277 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -7.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4