N,N-dimethyl-5-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 446967
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c2c(on1)CCN(C2)C(=O)CCc1c(n(nc1C)C)C)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H25N5O3/c1-11-13(12(2)22(5)19-11)6-7-16(24)23-9-8-15-14(10-23)17(20-26-15)18(25)21(3)4/h6-10H2,1-5H3
• InChIKey: HDAAOTKMICIGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[3-(trimethylpyrazol-4-yl)propanoyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.043707
• LogD (pH = 7.4): -0.04121855
• Log P: -0.04118673
• 摩尔折射率: 110.0787 cm^3
• 极化性: 36.12711 Å^3
• 极化表面积: 84.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -1.21
• LOG S: -2.1
• 极化表面积: 84.47 Å^2