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

• ChemBase编号: 391071
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1Cc2c(n[nH]c2)CC1)C
• Canonical SMILES: Cc1ccc(s1)c1oc(c(n1)CN1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C16H18N4OS/c1-10-3-4-15(22-10)16-18-14(11(2)21-16)9-20-6-5-13-12(8-20)7-17-19-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,19)
• InChIKey: RDYUFVPDFGRLLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.78399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9137894
• LogD (pH = 7.4): 2.6577492
• Log P: 2.6837153
• 摩尔折射率: 98.0172 cm^3
• 极化性: 33.267742 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.42
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3