(1-ethyl-5-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 761296
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1nc(oc1C)c1c(ccs1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nc(oc1C)c1sccc1C)CC
• InChI: InChI=1S/C19H24N4O2S/c1-4-23-17-5-7-22(9-14(17)16(11-24)21-23)10-15-13(3)25-19(20-15)18-12(2)6-8-26-18/h6,8,24H,4-5,7,9-11H2,1-3H3
• InChIKey: ZTSWQSVCOLMTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-5-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-ethyl-5-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (1-ethyl-5-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.012164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3408318
• LogD (pH = 7.4): 1.9878774
• Log P: 2.0073583
• 摩尔折射率: 124.8261 cm^3
• 极化性: 39.331684 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5