2-methoxy-5-[3-(4-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-thiazole

• ChemBase编号: 557916
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccc(cc2)OC)c(nc(s1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C19H20N4O3S/c1-11-17(27-19(20-11)26-3)18(24)23-9-8-15-14(10-23)16(22-21-15)12-4-6-13(25-2)7-5-12/h4-7H,8-10H2,1-3H3,(H,21,22)
• InChIKey: QIKOVMGFHKTJLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.3556676
• Log P: 2.355669
• 摩尔折射率: 103.2752 cm^3
• 极化性: 39.916897 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.119048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3555624

Provided by Chembridge

• Log P: 3.3
• LOG S: -4.82
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1