1-(cyclopropylmethyl)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 853233
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(onc1C)C)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1c(C)noc1C)CC1CC1
• InChI: InChI=1S/C20H27N5O3/c1-4-21-20(27)19-16-11-24(18(26)9-15-12(2)23-28-13(15)3)8-7-17(16)25(22-19)10-14-5-6-14/h14H,4-11H2,1-3H3,(H,21,27)
• InChIKey: PEPVJOPTORUQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3,5-dimethyl-4-isoxazolyl)acetyl]-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42790565
• LogD (pH = 7.4): 0.42795306
• Log P: 0.42795378
• 摩尔折射率: 117.2716 cm^3
• 极化性: 39.073788 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.03
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5