4-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 396808
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: n1(ncc(c1)CN1CC(C1)c1ccncc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C19H20N4/c1-15-3-2-4-19(9-15)23-12-16(10-21-23)11-22-13-18(14-22)17-5-7-20-8-6-17/h2-10,12,18H,11,13-14H2,1H3
• InChIKey: JSCPQYYUYYOFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}azetidin-3-yl)pyridine
• 别名: 4-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7073799
• LogD (pH = 7.4): 2.4103222
• Log P: 2.7977724
• 摩尔折射率: 93.2545 cm^3
• 极化性: 35.988354 Å^3
• 极化表面积: 33.95 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: 2.13
• LOG S: -0.93
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4