5-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 528963
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c1(ncc(s1)CN1CCN(c2cc(=O)n(nc2)C)CC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C15H22N6OS/c1-18(2)15-16-10-13(23-15)11-20-4-6-21(7-5-20)12-8-14(22)19(3)17-9-12/h8-10H,4-7,11H2,1-3H3
• InChIKey: IWGTZXWUBGTVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-piperazinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0237242
• LogD (pH = 7.4): 0.51139456
• Log P: 0.75744516
• 摩尔折射率: 94.1089 cm^3
• 极化性: 34.274208 Å^3
• 极化表面积: 55.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.02
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4