5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 677920
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c2CN(C(=O)c3n(nc(c3)CC(C)C)CC)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)c(no2)C(=O)N(C)C)CC(C)C
• InChI: InChI=1S/C19H27N5O3/c1-6-24-15(10-13(20-24)9-12(2)3)18(25)23-8-7-16-14(11-23)17(21-27-16)19(26)22(4)5/h10,12H,6-9,11H2,1-5H3
• InChIKey: PSZWWIWUSMKQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.043372
• LogD (pH = 7.4): 1.0434496
• Log P: 1.0434506
• 摩尔折射率: 114.6792 cm^3
• 极化性: 37.833027 Å^3
• 极化表面积: 84.47 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: 5
• 质子供体: 0
• Log P: -1.45
• LOG S: -1.99
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5