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

• ChemBase编号: 432001
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c2c(nn(c2)CC)C)nc2c(n1C)ccc(S(=O)(=O)N1CCCC1)c2
• Canonical SMILES: CCn1nc(c(c1)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C18H23N5O2S/c1-4-22-12-15(13(2)20-22)18-19-16-11-14(7-8-17(16)21(18)3)26(24,25)23-9-5-6-10-23/h7-8,11-12H,4-6,9-10H2,1-3H3
• InChIKey: QCCCQYFGVXRWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• 别名: 2-(1-ethyl-3-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): 1.8811288
• LogD (pH = 7.4): 1.8831431
• Log P: 1.8831688
• 摩尔折射率: 122.7026 cm^3
• 极化性: 40.765163 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