5-fluoro-2-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase编号: 687636
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n1n(ccc1c1cc(c2ncc(cc2)F)ccc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(nc1)c1cccc(c1)c1ccn(n1)CC1CCCO1
• InChI: InChI=1S/C19H18FN3O/c20-16-6-7-18(21-12-16)14-3-1-4-15(11-14)19-8-9-23(22-19)13-17-5-2-10-24-17/h1,3-4,6-9,11-12,17H,2,5,10,13H2
• InChIKey: CYNDPWTZTCTMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 5-fluoro-2-{3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• 别名: 5-fluoro-2-{3-[1-(tetrahydro-2-furanylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8106852
• LogD (pH = 7.4): 3.8108733
• Log P: 3.810876
• 摩尔折射率: 100.804 cm^3
• 极化性: 36.890812 Å^3
• 极化表面积: 39.94 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: 3.52
• LOG S: -4.57
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4