4-chloro-1,5-dimethyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 605811
• 分子式: C13H14ClN3OS
• 平均质量: 295.78776
• 单一同位素质量: 295.05461076
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCC1c1cccs1
• InChI: InChI=1S/C13H14ClN3OS/c1-8-11(14)12(15-16(8)2)13(18)17-6-5-9(17)10-4-3-7-19-10/h3-4,7,9H,5-6H2,1-2H3
• InChIKey: JJNXVDLQWXVOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,5-dimethyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 4-chloro-1,5-dimethyl-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrazole
• 别名: 4-chloro-1,5-dimethyl-3-{[2-(2-thienyl)azetidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4741101
• LogD (pH = 7.4): 2.474111
• Log P: 2.474111
• 摩尔折射率: 87.4848 cm^3
• 极化性: 28.535625 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.48
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2