3-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 435170
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H16N4OS/c1-11-4-5-16(23-11)14-7-15(20-19-14)17(22)21-9-13(10-21)12-3-2-6-18-8-12/h2-8,13H,9-10H2,1H3,(H,19,20)
• InChIKey: SNKUJILTSIMDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]azetidin-3-yl}pyridine
• 别名: 3-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 8.964151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1506255
• LogD (pH = 7.4): 2.2227933
• Log P: 2.2353978
• 摩尔折射率: 90.456 cm^3
• 极化性: 34.84059 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.57
• LOG S: -0.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3