1-[3-(pyridin-2-yl)azetidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 474569
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C1)c1ncccc1)C)C
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H22N4O/c1-12-15(13(2)20(3)19-12)7-8-17(22)21-10-14(11-21)16-6-4-5-9-18-16/h4-6,9,14H,7-8,10-11H2,1-3H3
• InChIKey: XKLDIVRQAMHGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0253469
• LogD (pH = 7.4): 1.0603772
• Log P: 1.0608413
• 摩尔折射率: 96.9476 cm^3
• 极化性: 32.6423 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: 0.86
• LOG S: -0.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4