N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 373827
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NCCSc1nnnn1C
• InChI: InChI=1S/C16H16N6O2S/c1-21-16(18-19-20-21)25-8-6-17-15(24)12-9-22-7-5-10-3-2-4-11(13(10)22)14(12)23/h2-4,9H,5-8H2,1H3,(H,17,24)
• InChIKey: INNICCVULIMKBZ-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}-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.575339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0636958
• LogD (pH = 7.4): 1.0636959
• Log P: 1.0636959
• 摩尔折射率: 109.3573 cm^3
• 极化性: 35.242096 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.74
• LOG S: -2.43
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5