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

• ChemBase编号: 425595
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12nc(cn1CCS2)CNC(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H21N5OS/c22-15(17-9-11-10-21-7-8-23-16(21)18-11)6-5-14-12-3-1-2-4-13(12)19-20-14/h10H,1-9H2,(H,17,22)(H,19,20)
• InChIKey: BFQWKWCAEWKGAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6168975
• LogD (pH = 7.4): 1.6585921
• Log P: 1.6591519
• 摩尔折射率: 91.8711 cm^3
• 极化性: 34.55682 Å^3
• 极化表面积: 75.6 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: 0.73
• LOG S: -2.24
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5