2-{1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 495324
• 分子式: C18H16ClF2N3
• 平均质量: 347.7895464
• 单一同位素质量: 347.10008165
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(cc(c2)F)Cl)CCC1
• Canonical SMILES: Fc1cc(cc(c1)Cl)CN1CCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H16ClF2N3/c19-12-6-11(7-14(21)8-12)10-24-5-1-2-17(24)18-22-15-4-3-13(20)9-16(15)23-18/h3-4,6-9,17H,1-2,5,10H2,(H,22,23)
• InChIKey: FYZOFHUHPKDUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-[1-(3-chloro-5-fluorobenzyl)-2-pyrrolidinyl]-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8387053
• LogD (pH = 7.4): 4.4860554
• Log P: 4.5057425
• 摩尔折射率: 89.9747 cm^3
• 极化性: 35.42337 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.55
• LOG S: -3.76
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3