5-methyl-3-[5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole

• ChemBase编号: 460764
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(n[nH]c2CCN(C(=O)c2scc3c2CCCC3)C1)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H20N4O2S/c1-11-8-16(22-25-11)17-14-9-23(7-6-15(14)20-21-17)19(24)18-13-5-3-2-4-12(13)10-26-18/h8,10H,2-7,9H2,1H3,(H,20,21)
• InChIKey: NNRZZJUTYFCDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• IUPAC传统名: 5-methyl-3-[5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• 别名: 3-(5-methylisoxazol-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.14786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.379246
• LogD (pH = 7.4): 3.3791761
• Log P: 3.3792517
• 摩尔折射率: 101.8833 cm^3
• 极化性: 38.22403 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.92
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2