3-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 681547
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C14H17N5O2S/c20-11(17-14-16-7-8-22-14)5-6-15-13(21)12-9-3-1-2-4-10(9)18-19-12/h7-8H,1-6H2,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: XDJRKWVCLMOQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-ylformamido)-N-(1,3-thiazol-2-yl)propanamide
• 别名: N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.766624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4462776
• LogD (pH = 7.4): 1.4461076
• Log P: 1.4462851
• 摩尔折射率: 84.6052 cm^3
• 极化性: 30.68289 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.35
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5