2-methyl-1-{[3-(1,2-oxazolidine-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 523543
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(C(=O)N2OCCC2)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCCO1
• InChI: InChI=1S/C16H17N5O2/c1-11-17-13-5-2-3-6-15(13)20(11)10-12-9-14(19-18-12)16(22)21-7-4-8-23-21/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,18,19)
• InChIKey: YXXPEYHIYYUSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[3-(1,2-oxazolidine-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-{[5-(1,2-oxazolidine-2-carbonyl)-2H-pyrazol-3-yl]methyl}-1,3-benzodiazole
• 别名: 1-{[3-(2-isoxazolidinylcarbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.63
• 极化表面积: 76.04 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.278532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6251576
• LogD (pH = 7.4): 1.2561975
• Log P: 1.2782835
• 摩尔折射率: 85.2298 cm^3
• 极化性: 32.902275 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3