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

• ChemBase编号: 359319
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(C1)c1ccccn1)C(C)C
• InChI: InChI=1S/C17H22N4O/c1-4-21-16(9-15(19-21)12(2)3)17(22)20-10-13(11-20)14-7-5-6-8-18-14/h5-9,12-13H,4,10-11H2,1-3H3
• InChIKey: SHMYPCMQJKAIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9238347
• LogD (pH = 7.4): 1.956444
• Log P: 1.9568772
• 摩尔折射率: 96.973 cm^3
• 极化性: 32.513138 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4