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

• ChemBase编号: 407112
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H18FN5O/c22-15-7-5-14(6-8-15)19-9-10-27(19)21(28)18-11-16(24-25-18)12-26-13-23-17-3-1-2-4-20(17)26/h1-8,11,13,19H,9-10,12H2,(H,24,25)
• InChIKey: NTDXHJVYKZNVDH-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-1,3-benzodiazole
• IUPAC传统名: 1-({5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• 别名: 1-[(3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.459697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6459374
• LogD (pH = 7.4): 2.9216752
• Log P: 2.931058
• 摩尔折射率: 103.9381 cm^3
• 极化性: 39.686153 Å^3
• 极化表面积: 66.81 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: -2.75
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4