2-(1-ethyl-1H-imidazol-2-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase编号: 366137
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc2c(n1C)ccc(S(=O)(=O)N1CCCC1)c2)c1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H21N5O2S/c1-3-21-11-8-18-16(21)17-19-14-12-13(6-7-15(14)20(17)2)25(23,24)22-9-4-5-10-22/h6-8,11-12H,3-5,9-10H2,1-2H3
• InChIKey: IAWIQMBPMWCQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-imidazol-2-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-ethylimidazol-2-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• 别名: 2-(1-ethyl-1H-imidazol-2-yl)-1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7434753
• LogD (pH = 7.4): 1.8058214
• Log P: 1.8066896
• 摩尔折射率: 117.0246 cm^3
• 极化性: 38.337166 Å^3
• 极化表面积: 73.02 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.02
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3