2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-5-fluoro-1-methyl-1H-indole

• ChemBase编号: 596278
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: n1(C2CN(Cc3n(c4c(c3)cc(cc4)F)C)C2)nc(cc1C)C
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21FN4/c1-12-6-13(2)23(20-12)17-10-22(11-17)9-16-8-14-7-15(19)4-5-18(14)21(16)3/h4-8,17H,9-11H2,1-3H3
• InChIKey: MNURWRJQUXKTMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6078185
• LogD (pH = 7.4): 2.6833844
• Log P: 2.7485383
• 摩尔折射率: 101.1126 cm^3
• 极化性: 34.947876 Å^3
• 极化表面积: 25.99 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.95
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 3