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

• ChemBase编号: 620619
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2sc(cc2)C2CCCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-21-19(24)12-16(13-20-21)23-10-8-22(9-11-23)14-17-6-7-18(25-17)15-4-2-3-5-15/h6-7,12-13,15H,2-5,8-11,14H2,1H3
• InChIKey: IYDFWIFPMHLPIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41968602
• LogD (pH = 7.4): 2.1841614
• Log P: 2.8896606
• 摩尔折射率: 103.5561 cm^3
• 极化性: 38.69564 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4