N-methyl-5-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 586001
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O3S/c1-19-17(24)15-8-11-9-21(7-6-14(11)26-15)16(23)10-22-18(25)12-4-2-3-5-13(12)20-22/h2-5,8,20H,6-7,9-10H2,1H3,(H,19,24)
• InChIKey: QDBUBTFYTRJINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.049361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8287767
• LogD (pH = 7.4): 1.8279561
• Log P: 1.8289111
• 摩尔折射率: 100.0376 cm^3
• 极化性: 36.278904 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3