4-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 397386
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: N1(c2nnc(cc2)Cl)CCN(Cc2ccc(C#CCCO)cc2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H21ClN4O/c20-18-8-9-19(22-21-18)24-12-10-23(11-13-24)15-17-6-4-16(5-7-17)3-1-2-14-25/h4-9,25H,2,10-15H2
• InChIKey: WXXGNKVTSJQIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0161076
• LogD (pH = 7.4): 2.5893877
• Log P: 2.8692749
• 摩尔折射率: 102.2381 cm^3
• 极化性: 38.095314 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.98
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6