2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 613103
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(C(=O)N2CC(C2)c2ncccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H20N4O/c1-3-8-20-12(2)14(9-18-20)16(21)19-10-13(11-19)15-6-4-5-7-17-15/h4-7,9,13H,3,8,10-11H2,1-2H3
• InChIKey: GYMXDHSYQVCZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 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
• LogD (pH = 5.5): 1.35105
• LogD (pH = 7.4): 1.3836347
• Log P: 1.3840675
• 摩尔折射率: 92.9763 cm^3
• 极化性: 30.674372 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.28
• 极化表面积: 51.02 Å^2