6-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridazin-3-amine

• ChemBase编号: 735815
• 分子式: C16H12ClFN4O
• 平均质量: 330.7440832
• 单一同位素质量: 330.06836692
• SMILES: c1(c(CNc2nnc(Cl)cc2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: Clc1ccc(nn1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C16H12ClFN4O/c17-14-7-8-15(22-21-14)20-10-11-4-3-9-19-16(11)23-13-6-2-1-5-12(13)18/h1-9H,10H2,(H,20,22)
• InChIKey: HGEODKXWIJAGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridazin-3-amine
• IUPAC传统名: 6-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridazin-3-amine
• 别名: 6-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.07612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4111829
• LogD (pH = 7.4): 3.4115043
• Log P: 3.4115083
• 摩尔折射率: 89.3642 cm^3
• 极化性: 32.194626 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.73
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5