1-(2-ethoxyethyl)-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 381701
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2[nH]c(=O)n(c2cc1)CCOCC)C(C)C
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C21H27N5O3/c1-4-29-10-9-26-18-6-5-14(11-17(18)22-21(26)28)20(27)25-8-7-16-15(12-25)19(13(2)3)24-23-16/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: BROWZQCXCAJPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(2-ethoxyethyl)-5-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-(2-ethoxyethyl)-5-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.735104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9324846
• LogD (pH = 7.4): 1.9329631
• Log P: 1.9329712
• 摩尔折射率: 113.165 cm^3
• 极化性: 41.320133 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.5
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6