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

• ChemBase编号: 440504
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(C2CN(C(=O)c3n[nH]c(c3)Cn3ccc4c3cccc4)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-14-9-15(2)27(24-14)18-12-26(13-18)21(28)19-10-17(22-23-19)11-25-8-7-16-5-3-4-6-20(16)25/h3-10,18H,11-13H2,1-2H3,(H,22,23)
• InChIKey: RXUFMWWIPBIQTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.556405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3742037
• LogD (pH = 7.4): 2.3739603
• Log P: 2.3769393
• 摩尔折射率: 119.1533 cm^3
• 极化性: 41.253914 Å^3
• 极化表面积: 71.74 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: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.74
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4