2-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 348951
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2n[nH]c(c2)C(C)(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H24FN5/c1-19(2,3)17-10-13(23-24-17)11-25-8-4-5-16(25)18-21-14-7-6-12(20)9-15(14)22-18/h6-7,9-10,16H,4-5,8,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: OVGPLHLBTVJTAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0783374
• LogD (pH = 7.4): 3.5966427
• Log P: 3.6097093
• 摩尔折射率: 96.6621 cm^3
• 极化性: 37.98167 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.13
• LOG S: -3.35
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4