3-{1-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 500302
• 分子式: C19H19ClN4
• 平均质量: 338.83396
• 单一同位素质量: 338.12982431
• SMILES: c1(c(n(nc1C)c1ccccc1)Cl)CN1CC(C1)c1cnccc1
• Canonical SMILES: Cc1nn(c(c1CN1CC(C1)c1cccnc1)Cl)c1ccccc1
• InChI: InChI=1S/C19H19ClN4/c1-14-18(19(20)24(22-14)17-7-3-2-4-8-17)13-23-11-16(12-23)15-6-5-9-21-10-15/h2-10,16H,11-13H2,1H3
• InChIKey: OFLUCIUIVXERSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]azetidin-3-yl}pyridine
• 别名: 3-{1-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• LogD (pH = 5.5): 1.2128761
• LogD (pH = 7.4): 2.5890446
• Log P: 2.7347765
• 摩尔折射率: 97.6107 cm^3
• 极化性: 37.856922 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
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.03
• LOG S: -1.95
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0