N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 317204
• 分子式: C13H13N7OS
• 平均质量: 315.35362
• 单一同位素质量: 315.09022907
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1nc2ncccc2cc1
• Canonical SMILES: O=C(c1ccc2c(n1)nccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H13N7OS/c1-20-13(17-18-19-20)22-8-7-15-12(21)10-5-4-9-3-2-6-14-11(9)16-10/h2-6H,7-8H2,1H3,(H,15,21)
• InChIKey: RRIHNDKTGAQILN-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}-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,8-naphthyridine-2-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.520495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9323656
• LogD (pH = 7.4): 0.9323677
• Log P: 0.93236774
• 摩尔折射率: 96.9993 cm^3
• 极化性: 31.437954 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.08
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5