2-methyl-5-[(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methoxy]-1,3-benzothiazole

• ChemBase编号: 840365
• 分子式: C19H17N5O3S
• 平均质量: 395.43498
• 单一同位素质量: 395.10521043
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H17N5O3S/c1-11-21-15-6-13(2-3-17(15)28-11)26-10-18-22-16(9-27-18)19(25)24-5-4-14-12(8-24)7-20-23-14/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,20,23)
• InChIKey: JUTSXOLWLULFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methoxy]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-[(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methoxy]-1,3-benzothiazole
• 别名: 5-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5973848
• LogD (pH = 7.4): 1.600567
• Log P: 1.600608
• 摩尔折射率: 102.2132 cm^3
• 极化性: 39.55069 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.22
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 4