4-({6-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)morpholine

• ChemBase编号: 500595
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n2nccc2)c(c2ncc(CN3CCOCC3)cc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C20H22N4O2/c1-25-17-4-5-18(20(13-17)24-8-2-7-22-24)19-6-3-16(14-21-19)15-23-9-11-26-12-10-23/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: VNWSRIIZGYAHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({6-[4-methoxy-2-(pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)morpholine
• 别名: 4-({6-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2173123
• LogD (pH = 7.4): 2.3611023
• Log P: 2.4396927
• 摩尔折射率: 101.1074 cm^3
• 极化性: 40.698627 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.77
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5