3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine

• ChemBase编号: 383254
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: c1(c(c(Oc2nnc(cc2)C)ccc1)F)CN1CCCC1
• Canonical SMILES: Cc1ccc(nn1)Oc1cccc(c1F)CN1CCCC1
• InChI: InChI=1S/C16H18FN3O/c1-12-7-8-15(19-18-12)21-14-6-4-5-13(16(14)17)11-20-9-2-3-10-20/h4-8H,2-3,9-11H2,1H3
• InChIKey: KJJYHZMBJUTGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• IUPAC传统名: 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• 别名: 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21377054
• LogD (pH = 7.4): 1.9448718
• Log P: 2.4918144
• 摩尔折射率: 81.2103 cm^3
• 极化性: 30.299274 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.52
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4