3,5-dimethyl-1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}-1H-pyrazole

• ChemBase编号: 501466
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(C2CN(C(=O)c3cn(nc3)C(C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)19-7-13(6-16-19)15(21)18-8-14(9-18)20-12(4)5-11(3)17-20/h5-7,10,14H,8-9H2,1-4H3
• InChIKey: HMCFRXCTSACIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-[1-(1-isopropylpyrazole-4-carbonyl)azetidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-azetidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9185285
• LogD (pH = 7.4): 0.92120165
• Log P: 0.9212358
• 摩尔折射率: 103.4354 cm^3
• 极化性: 30.160988 Å^3
• 极化表面积: 55.95 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: 0.27
• LOG S: -2.84
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3