1-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 358521
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(C2CN(C(=O)c3ccc(Cn4nc(cc4C)C)cc3)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1CC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H25N5O/c1-14-9-16(3)25(22-14)11-18-5-7-19(8-6-18)21(27)24-12-20(13-24)26-17(4)10-15(2)23-26/h5-10,20H,11-13H2,1-4H3
• InChIKey: CNULLKBEUGHHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}benzyl)-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): 2.197794
• LogD (pH = 7.4): 2.2031884
• Log P: 2.2032576
• 摩尔折射率: 128.6218 cm^3
• 极化性: 39.56658 Å^3
• 极化表面积: 55.95 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: 1.93
• LOG S: -3.5
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4