1-{3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}-1H-pyrazole

• ChemBase编号: 825623
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(nccc1)c1cc(Oc2c(ccc(c2)CN2CCCC2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1Oc1cccc(c1)n1cccn1)CN1CCCC1
• InChI: InChI=1S/C21H23N3O2/c1-25-20-9-8-17(16-23-11-2-3-12-23)14-21(20)26-19-7-4-6-18(15-19)24-13-5-10-22-24/h4-10,13-15H,2-3,11-12,16H2,1H3
• InChIKey: DUEMFPVGZPQQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}-1H-pyrazole
• IUPAC传统名: 1-{3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}pyrazole
• 别名: 1-{3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9154118
• LogD (pH = 7.4): 2.6744921
• Log P: 3.7488744
• 摩尔折射率: 103.2074 cm^3
• 极化性: 40.272713 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.79
• LOG S: -3.12
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6