3,5-dimethyl-1-[1-(3-propyl-1H-pyrazole-5-carbonyl)azetidin-3-yl]-1H-pyrazole

• ChemBase编号: 426790
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(C2CN(C(=O)c3[nH]nc(c3)CCC)C2)nc(cc1C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C15H21N5O/c1-4-5-12-7-14(17-16-12)15(21)19-8-13(9-19)20-11(3)6-10(2)18-20/h6-7,13H,4-5,8-9H2,1-3H3,(H,16,17)
• InChIKey: ZEANRAHBKOCZSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.765495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2178129
• LogD (pH = 7.4): 1.218795
• Log P: 1.2206526
• 摩尔折射率: 92.7489 cm^3
• 极化性: 30.163021 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.44
• LOG S: -1.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4