2-{1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 700914
• 分子式: C16H13F3N4OS
• 平均质量: 366.3608296
• 单一同位素质量: 366.07621672
• SMILES: c12c(nn(c1sc(c2)C(=O)N1CC(C1)c1ncccc1)C)C(F)(F)F
• Canonical SMILES: O=C(c1cc2c(s1)n(nc2C(F)(F)F)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H13F3N4OS/c1-22-15-10(13(21-22)16(17,18)19)6-12(25-15)14(24)23-7-9(8-23)11-4-2-3-5-20-11/h2-6,9H,7-8H2,1H3
• InChIKey: SEYPJFQRQPCMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• 别名: 1-methyl-5-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8229637
• LogD (pH = 7.4): 2.855505
• Log P: 2.8559375
• 摩尔折射率: 96.2978 cm^3
• 极化性: 31.965292 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3