3-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 336098
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(n[nH]c2CC1)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C18H19N5O3/c1-10-8-14(21-25-10)16-12-9-23(7-6-13(12)19-20-16)18(24)17-11-4-2-3-5-15(11)26-22-17/h8H,2-7,9H2,1H3,(H,19,20)
• InChIKey: DGWWYKVZBNHDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[3-(5-methyl-1,2-oxazol-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-(5-methyl-3-isoxazolyl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.147855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.980854
• LogD (pH = 7.4): 1.980784
• Log P: 1.9808599
• 摩尔折射率: 96.0949 cm^3
• 极化性: 35.594017 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 2