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

• ChemBase编号: 361800
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)COc2ccccc2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-12-17(25-11-19-12)18(23)22-8-7-15-14(9-22)16(21-20-15)10-24-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,20,21)
• InChIKey: KQTBOTBWJPIHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• IUPAC传统名: 4-methyl-5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazole
• 别名: 5-[(4-methyl-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): 1.6019292
• LogD (pH = 7.4): 1.601953
• Log P: 1.6019596
• 摩尔折射率: 96.6649 cm^3
• 极化性: 36.049004 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: 2.09
• LOG S: -3.56
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4