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

• ChemBase编号: 407482
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: n1(c(nnc1C)SCCNC(=O)c1nn(c(=O)cc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc(=O)n(n2)C)nnc1C
• InChI: InChI=1S/C13H18N6O2S/c1-4-19-9(2)15-16-13(19)22-8-7-14-12(21)10-5-6-11(20)18(3)17-10/h5-6H,4,7-8H2,1-3H3,(H,14,21)
• InChIKey: YTEYUTOWVVVVHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.502432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21821672
• LogD (pH = 7.4): -0.21777003
• Log P: -0.21776429
• 摩尔折射率: 87.6293 cm^3
• 极化性: 31.693798 Å^3
• 极化表面积: 92.48 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: -0.27
• LOG S: -2.63
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6