2-methyl-5-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 602228
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=c1cc(cnn1C)N1CCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H21N7O2S/c1-21-12-18-20-17(21)27-16-4-3-14(26-16)11-23-5-7-24(8-6-23)13-9-15(25)22(2)19-10-13/h3-4,9-10,12H,5-8,11H2,1-2H3
• InChIKey: NVBHVRHSNRBRSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1-piperazinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1142873
• LogD (pH = 7.4): 0.21097443
• Log P: 0.3412106
• 摩尔折射率: 107.0838 cm^3
• 极化性: 38.93018 Å^3
• 极化表面积: 83.0 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: 6
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.82
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 5