6-chloro-2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 588952
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(c2nc(c3oc(cc3)C)cnn2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N1CCCC1c1[nH]c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C19H17ClN6O/c1-11-4-7-17(27-11)15-10-21-25-19(24-15)26-8-2-3-16(26)18-22-13-6-5-12(20)9-14(13)23-18/h4-7,9-10,16H,2-3,8H2,1H3,(H,22,23)
• InChIKey: PUUGCSVAXUILHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-chloro-2-{1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-chloro-2-{1-[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.028592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3595936
• LogD (pH = 7.4): 3.4539258
• Log P: 3.4553752
• 摩尔折射率: 104.2062 cm^3
• 极化性: 40.800804 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.57
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3