4-({6-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}methyl)morpholine

• ChemBase编号: 770420
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1([nH]ncc1)c1ccc(c2ncc(CN3CCOCC3)cc2)cc1
• Canonical SMILES: O1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H20N4O/c1-6-18(20-13-15(1)14-23-9-11-24-12-10-23)16-2-4-17(5-3-16)19-7-8-21-22-19/h1-8,13H,9-12,14H2,(H,21,22)
• InChIKey: YHNVGRQRCIQGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({6-[4-(2H-pyrazol-3-yl)phenyl]pyridin-3-yl}methyl)morpholine
• 别名: 4-({6-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 11.938854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1518505
• LogD (pH = 7.4): 2.3028228
• Log P: 2.3829558
• 摩尔折射率: 94.9836 cm^3
• 极化性: 38.911427 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.49
• LOG S: -1.8
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4