2-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 485855
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2ccc(S(=O)(=O)C)cc2)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-5-3-6-17-19(14)22-20(21-17)18-7-4-12-23(18)13-15-8-10-16(11-9-15)26(2,24)25/h3,5-6,8-11,18H,4,7,12-13H2,1-2H3,(H,21,22)
• InChIKey: MPMHYIKQBQHWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[4-(methylsulfonyl)benzyl]pyrrolidin-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.914152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.640888
• LogD (pH = 7.4): 2.9637358
• Log P: 2.970024
• 摩尔折射率: 103.7819 cm^3
• 极化性: 41.989304 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.65
• LOG S: -3.15
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4