N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 406938
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c12c(CN(C(=O)Nc3cc4oc(=O)n(c4cc3)CC)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccc2c(c1)oc(=O)n2CC
• InChI: InChI=1S/C17H19N5O4/c1-2-21-13-4-3-12(7-15(13)26-17(21)25)19-16(24)20-9-11-8-18-22(5-6-23)14(11)10-20/h3-4,7-8,23H,2,5-6,9-10H2,1H3,(H,19,24)
• InChIKey: NRPNFOUIONWKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.966777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.037426192
• LogD (pH = 7.4): 0.037475433
• Log P: 0.037477195
• 摩尔折射率: 105.7022 cm^3
• 极化性: 34.84021 Å^3
• 极化表面积: 99.93 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.65
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 4