1-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase编号: 365161
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H19FN4O/c23-17-7-5-16(6-8-17)21-10-12-27(21)22(28)19-13-18(24-25-19)14-26-11-9-15-3-1-2-4-20(15)26/h1-9,11,13,21H,10,12,14H2,(H,24,25)
• InChIKey: PTABQRNPSKYPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole
• IUPAC传统名: 1-({5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)indole
• 别名: 1-[(3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 9.530695
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.743519
• LogD (pH = 7.4): 3.7404377
• Log P: 3.7435617
• 摩尔折射率: 106.1141 cm^3
• 极化性: 40.567345 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4