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

• ChemBase编号: 556494
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2oc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H18FN5O/c20-12-3-5-14-16(10-12)23-19(22-14)17-2-1-9-25(17)11-13-4-6-18(26-13)15-7-8-21-24-15/h3-8,10,17H,1-2,9,11H2,(H,21,24)(H,22,23)
• InChIKey: XFZMREGEILOMSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4387368
• LogD (pH = 7.4): 2.887428
• Log P: 3.0765035
• 摩尔折射率: 95.6735 cm^3
• 极化性: 38.52314 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.03
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4