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

• ChemBase编号: 612315
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H18N6O2S/c1-20-14(17-18-19-20)23-7-6-15-12(21)10-8-9-4-3-5-11(9)16-13(10)22-2/h8H,3-7H2,1-2H3,(H,15,21)
• InChIKey: SZOFOKABXBTRRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3816999
• LogD (pH = 7.4): 1.3822387
• Log P: 1.382246
• 摩尔折射率: 101.1113 cm^3
• 极化性: 32.702446 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.31
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6