2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-3,4,7-trimethyl-1H-indole

• ChemBase编号: 531835
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H24N4O/c1-11-6-7-12(2)18-17(11)15(5)19(21-18)20(25)23-9-16(10-23)24-14(4)8-13(3)22-24/h6-8,16,21H,9-10H2,1-5H3
• InChIKey: SNJFYASSUABAOK-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]-3,4,7-trimethyl-1H-indole
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-3,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.195988
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2763247
• LogD (pH = 7.4): 3.278986
• Log P: 3.27902
• 摩尔折射率: 111.4522 cm^3
• 极化性: 38.390575 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.33
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2