6-chloro-2-{1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 770817
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(Cc2nc(no2)C2CC2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H18ClN5O/c18-11-5-6-12-13(8-11)20-17(19-12)14-2-1-7-23(14)9-15-21-16(22-24-15)10-3-4-10/h5-6,8,10,14H,1-4,7,9H2,(H,19,20)
• InChIKey: FQSIPMRGLNHZNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.038758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0944707
• LogD (pH = 7.4): 3.4449458
• Log P: 3.4518847
• 摩尔折射率: 91.5086 cm^3
• 极化性: 35.93903 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.2
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4