2,4-dimethyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole

• ChemBase编号: 768855
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)COc2ccccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-18(26-13(2)20-12)19(24)23-9-8-16-15(10-23)17(22-21-16)11-25-14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,21,22)
• InChIKey: ROHVFDRSCQOEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• IUPAC传统名: 2,4-dimethyl-5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• 别名: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7249192
• LogD (pH = 7.4): 1.7250168
• Log P: 1.7250243
• 摩尔折射率: 101.1056 cm^3
• 极化性: 37.804115 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4