2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase编号: 368440
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c2c(n(nc2)CC)C)nc2c(n1C)ccc(S(=O)(=O)N1CCCC1)c2
• Canonical SMILES: CCn1ncc(c1C)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H23N5O2S/c1-4-23-13(2)15(12-19-23)18-20-16-11-14(7-8-17(16)21(18)3)26(24,25)22-9-5-6-10-22/h7-8,11-12H,4-6,9-10H2,1-3H3
• InChIKey: UPLRBQSARKOWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• 别名: 2-(1-ethyl-5-methyl-1H-pyrazol-4-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): 1.949286
• LogD (pH = 7.4): 1.9513339
• Log P: 1.95136
• 摩尔折射率: 123.2608 cm^3
• 极化性: 40.765064 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: 2.82
• LOG S: -4.59
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3