N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 540046
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(cn1ccs2)C(NC(=O)CCc1c2c(n[nH]1)CCCC2)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scc2)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H21N5OS/c1-11(15-10-22-8-9-24-17(22)19-15)18-16(23)7-6-14-12-4-2-3-5-13(12)20-21-14/h8-11H,2-7H2,1H3,(H,18,23)(H,20,21)
• InChIKey: PJUIOXSRZLIRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.413142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.051945
• LogD (pH = 7.4): 2.061337
• Log P: 2.061458
• 摩尔折射率: 105.5015 cm^3
• 极化性: 35.297295 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5