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

• ChemBase编号: 675997
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(oc(c1CN1Cc2c(n[nH]c2)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C19H20N4O4/c1-11-15(9-23-4-3-14-13(8-23)7-20-22-14)21-19(27-11)12-5-16(24-2)18-17(6-12)25-10-26-18/h5-7H,3-4,8-10H2,1-2H3,(H,20,22)
• InChIKey: XTZDNXJZVVQPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• 别名: 5-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7468161
• LogD (pH = 7.4): 1.6818246
• Log P: 1.7262686
• 摩尔折射率: 108.3011 cm^3
• 极化性: 37.84189 Å^3
• 极化表面积: 85.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.61
• 极化表面积: 85.64 Å^2
• 可自由旋转的化学键: 4