5-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-thiazole

• ChemBase编号: 570632
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(C(=O)N2Cc3c([nH]nc3COCc3ccccc3)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCc2c(C1)c(COCc1ccccc1)n[nH]2
• InChI: InChI=1S/C19H20N4O2S/c1-13-18(26-12-20-13)19(24)23-8-7-16-15(9-23)17(22-21-16)11-25-10-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,21,22)
• InChIKey: XPLPSWCQCJSPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-thiazole
• IUPAC传统名: 5-{3-[(benzyloxy)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-thiazole
• 别名: 3-[(benzyloxy)methyl]-5-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.237732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6353769
• LogD (pH = 7.4): 1.6354011
• Log P: 1.6354077
• 摩尔折射率: 101.7688 cm^3
• 极化性: 37.894188 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5