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

• ChemBase编号: 557851
• 分子式: C9H13N7O2S
• 平均质量: 283.31022
• 单一同位素质量: 283.08514369
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C9H13N7O2S/c1-16-9(13-14-15-16)19-5-4-10-8(18)6-2-3-7(17)12-11-6/h2-5H2,1H3,(H,10,18)(H,12,17)
• InChIKey: LWDHHHSZFMJTPN-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}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.81200385
• LogD (pH = 7.4): -0.81202555
• Log P: -0.8120035
• 摩尔折射率: 81.8822 cm^3
• 极化性: 25.74255 Å^3
• 极化表面积: 114.16 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: 2
• Log P: -1.93
• LOG S: -0.93
• 极化表面积: 114.16 Å^2
• 可自由旋转的化学键: 5