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

• ChemBase编号: 840910
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2nc(cs2)C(C)C)CC1)C
• Canonical SMILES: CC(c1csc(n1)CN1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H23N5OS/c1-12(2)14-11-23-15(18-14)10-20-4-6-21(7-5-20)13-8-16(22)19(3)17-9-13/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: MLZLKPQSGWICJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22338288
• LogD (pH = 7.4): 1.2271104
• Log P: 1.2807707
• 摩尔折射率: 93.5428 cm^3
• 极化性: 34.881176 Å^3
• 极化表面积: 52.04 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: 0.75
• LOG S: -2.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4