1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 656191
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(C2CN(C(=O)CCn3c(cc4c3cccc4)C)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H24N4O/c1-14-10-16(3)24(21-14)18-12-22(13-18)20(25)8-9-23-15(2)11-17-6-4-5-7-19(17)23/h4-7,10-11,18H,8-9,12-13H2,1-3H3
• InChIKey: YDDZYPLFDSZYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: 1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}-2-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.29671
• LogD (pH = 7.4): 2.2993712
• Log P: 2.2994053
• 摩尔折射率: 110.0253 cm^3
• 极化性: 38.75929 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.56
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4