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

• ChemBase编号: 384529
• 分子式: C13H16N6O2S
• 平均质量: 320.37014
• 单一同位素质量: 320.10554478
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCCSc1nnnn1C
• InChI: InChI=1S/C13H16N6O2S/c1-19-13(16-17-18-19)22-6-5-14-11(20)9-7-8-3-2-4-10(8)15-12(9)21/h7H,2-6H2,1H3,(H,14,20)(H,15,21)
• InChIKey: QFCBGDNCJCRFFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24096408
• LogD (pH = 7.4): -0.24106753
• Log P: -0.24096261
• 摩尔折射率: 97.6624 cm^3
• 极化性: 31.063517 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.53
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5