5-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 691198
• 分子式: C23H28N6O2S2
• 平均质量: 484.63742
• 单一同位素质量: 484.17151617
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1nc(cs1)C)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: Cc1csc(n1)SCC(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H28N6O2S2/c1-15(2)11-29-19-6-8-28(20(30)14-33-23-26-16(3)13-32-23)12-18(19)21(27-29)22(31)25-10-17-5-4-7-24-9-17/h4-5,7,9,13,15H,6,8,10-12,14H2,1-3H3,(H,25,31)
• InChIKey: STMLTHQWEGVAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-5-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9051586
• LogD (pH = 7.4): 1.9767126
• Log P: 1.9777267
• 摩尔折射率: 142.5544 cm^3
• 极化性: 49.731503 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.13
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7