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

• ChemBase编号: 584255
• 分子式: C12H18N6O2S
• 平均质量: 310.37532
• 单一同位素质量: 310.12119485
• SMILES: n1c([nH]nc1C)SCCNC(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C(CCC1=NNC(=O)CC1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H18N6O2S/c1-8-14-12(18-15-8)21-7-6-13-10(19)4-2-9-3-5-11(20)17-16-9/h2-7H2,1H3,(H,13,19)(H,17,20)(H,14,15,18)
• InChIKey: MCVQVBPJWVFLQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.18839467
• LogD (pH = 7.4): 0.14492545
• Log P: 0.1890199
• 摩尔折射率: 80.9899 cm^3
• 极化性: 30.18175 Å^3
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.02
• LOG S: -1.05
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 7