2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 746560
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(C(=O)N2CC(n3nc(cc3C)C)C2)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)C1(Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C20H26N4O/c1-14-9-15(2)24(21-14)18-12-23(13-18)19(25)20(22(3)4)10-16-7-5-6-8-17(16)11-20/h5-9,18H,10-13H2,1-4H3
• InChIKey: PDDQFNGFLJELKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-N,N-dimethyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-N,N-dimethyl-1,3-dihydroinden-2-amine
• 别名: (2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-2,3-dihydro-1H-inden-2-yl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19302201
• LogD (pH = 7.4): 1.5431225
• Log P: 2.098254
• 摩尔折射率: 110.5103 cm^3
• 极化性: 38.10249 Å^3
• 极化表面积: 41.37 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: 2.39
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3