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

• ChemBase编号: 614763
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c(CNc2nnc(cc2)C(C)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNc1ccc(nn1)C(C)C
• InChI: InChI=1S/C19H19FN4O/c1-13(2)16-9-10-18(24-23-16)22-12-14-6-5-11-21-19(14)25-17-8-4-3-7-15(17)20/h3-11,13H,12H2,1-2H3,(H,22,24)
• InChIKey: SZPGVQNTAJOJKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.774612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9420059
• LogD (pH = 7.4): 3.9619188
• Log P: 3.9621787
• 摩尔折射率: 97.291 cm^3
• 极化性: 35.651108 Å^3
• 极化表面积: 59.93 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: 2.76
• LOG S: -4.03
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6