N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-acetamidothiophene-2-carboxamide

• ChemBase编号: 660297
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1n(c2c(c1CNC(=O)c1c(NC(=O)C)ccs1)cc(cc2)C)C
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H18N4O2S/c1-10-4-5-15-12(8-10)14(20-21(15)3)9-18-17(23)16-13(6-7-24-16)19-11(2)22/h4-8H,9H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: XLKQFWFBXISYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-acetamidothiophene-2-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-acetamidothiophene-2-carboxamide
• 别名: 3-(acetylamino)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.068474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6142516
• LogD (pH = 7.4): 2.6142492
• Log P: 2.6142583
• 摩尔折射率: 106.1487 cm^3
• 极化性: 35.98297 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.21
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4