3-(1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 767322
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: N1(CC(C1)c1cnccc1)Cc1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CC(C1)c1cccnc1)Cn1cncn1
• InChI: InChI=1S/C20H23N5/c1-15-6-16(2)19(12-25-14-22-13-23-25)7-18(15)9-24-10-20(11-24)17-4-3-5-21-8-17/h3-8,13-14,20H,9-12H2,1-2H3
• InChIKey: XWTRSNCNNNCNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)pyridine
• 别名: 3-{1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10822345
• LogD (pH = 7.4): 1.6679132
• Log P: 2.6911888
• 摩尔折射率: 112.6241 cm^3
• 极化性: 37.919914 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -0.68
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5