6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 649745
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: n1(C2CN(C2)Cc2cc3n(ccc3cc2)C)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H22N4/c1-13-8-14(2)22(19-13)17-11-21(12-17)10-15-4-5-16-6-7-20(3)18(16)9-15/h4-9,17H,10-12H2,1-3H3
• InChIKey: WRGRMFKPLAUJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 6-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-1-methylindole
• 别名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-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): 1.1440148
• LogD (pH = 7.4): 2.5306273
• Log P: 2.6858351
• 摩尔折射率: 101.0187 cm^3
• 极化性: 35.34647 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: 2.77
• LOG S: -2.71
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 3