N-methyl-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 633918
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C16H21N5O2S/c1-19(10-13-2-7-24-12-13)16(23)11-21-15(22)8-14(9-18-21)20-5-3-17-4-6-20/h2,7-9,12,17H,3-6,10-11H2,1H3
• InChIKey: PYOZCFFXGVULEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-methyl-2-(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.602753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.335463
• LogD (pH = 7.4): -1.8448652
• Log P: -0.31029406
• 摩尔折射率: 94.7258 cm^3
• 极化性: 35.23329 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.98
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5