1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 680803
• 分子式: C12H15N5O2S2
• 平均质量: 325.4098
• 单一同位素质量: 325.06671675
• SMILES: n1c(C(=O)NCCCSc2sc(nn2)C)ccc(=O)n1C
• Canonical SMILES: Cn1nc(ccc1=O)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C12H15N5O2S2/c1-8-14-15-12(21-8)20-7-3-6-13-11(19)9-4-5-10(18)17(2)16-9/h4-5H,3,6-7H2,1-2H3,(H,13,19)
• InChIKey: NBDIISGKYVGPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27158415
• LogD (pH = 7.4): 0.27158654
• Log P: 0.27158666
• 摩尔折射率: 84.8556 cm^3
• 极化性: 30.958347 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.99
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6