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

• ChemBase编号: 378076
• 分子式: C20H18FN3O2S
• 平均质量: 383.4392232
• 单一同位素质量: 383.11037605
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN3O2S/c1-26-20-15(9-13-3-2-4-16(13)24-20)19(25)22-10-18-23-17(11-27-18)12-5-7-14(21)8-6-12/h5-9,11H,2-4,10H2,1H3,(H,22,25)
• InChIKey: AHTSAHVPUATPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7799256
• LogD (pH = 7.4): 3.7804797
• Log P: 3.7804875
• 摩尔折射率: 101.2389 cm^3
• 极化性: 39.257492 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: 4.33
• LOG S: -5.69
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5