1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 667218
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(CN(C2)C(=O)CSc2nc3c([nH]2)ccc(c3)C)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CSc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C17H19N5O2S/c1-11-2-3-13-14(6-11)20-17(19-13)25-10-16(24)21-8-12-7-18-22(4-5-23)15(12)9-21/h2-3,6-7,23H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: XGNXBDPHIMDJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• 别名: 2-[5-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 10.663223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97449964
• LogD (pH = 7.4): 1.0250136
• Log P: 1.0259111
• 摩尔折射率: 108.3301 cm^3
• 极化性: 37.940376 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.01
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5