N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 652103
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCc1n2c(=NCC2)sc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C14H19N5OS/c1-9-10(2)17-19(11(9)3)7-13(20)16-6-12-8-21-14-15-4-5-18(12)14/h8H,4-7H2,1-3H3,(H,16,20)
• InChIKey: GREPQQHMJZFENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.804269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3504741
• LogD (pH = 7.4): 0.18991321
• Log P: 0.2038801
• 摩尔折射率: 96.8598 cm^3
• 极化性: 31.642145 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 0.6
• LOG S: -1.94
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4