5-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methoxy-4-methyl-1,3-thiazole

• ChemBase编号: 673154
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)C2CCCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCCC1)C
• InChI: InChI=1S/C17H22N4O2S/c1-10-15(24-17(18-10)23-2)16(22)21-8-7-13-12(9-21)14(20-19-13)11-5-3-4-6-11/h11H,3-9H2,1-2H3,(H,19,20)
• InChIKey: CQAFXRGCYSMRAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methoxy-4-methyl-1,3-thiazole
• IUPAC传统名: 5-{3-cyclopentyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methoxy-4-methyl-1,3-thiazole
• 别名: 3-cyclopentyl-5-[(2-methoxy-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: 14.372431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2801368
• LogD (pH = 7.4): 2.2805629
• Log P: 2.2805684
• 摩尔折射率: 93.2405 cm^3
• 极化性: 34.900024 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.48
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3