3-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

• ChemBase编号: 535043
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1ncoc1)Cc1ncoc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N5O3/c1-11-15(12(2)20-19-11)3-4-16(22)21(5-13-7-23-9-17-13)6-14-8-24-10-18-14/h7-10H,3-6H2,1-2H3,(H,19,20)
• InChIKey: USQUAWBHZQQRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1766681
• LogD (pH = 7.4): -0.17328279
• Log P: -0.17323944
• 摩尔折射率: 86.6104 cm^3
• 极化性: 32.30952 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.74
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7