4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 508435
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(C1)c1ccncc1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C20H22N4/c1-15-10-16(2)19(20(11-15)24-9-3-6-22-24)14-23-12-18(13-23)17-4-7-21-8-5-17/h3-11,18H,12-14H2,1-2H3
• InChIKey: QQWMPPLUORAANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)pyridine
• 别名: 4-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30385724
• LogD (pH = 7.4): 2.0872962
• Log P: 3.3111937
• 摩尔折射率: 98.2957 cm^3
• 极化性: 37.755333 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: 2.59
• LOG S: -1.43
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4