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

• ChemBase编号: 654762
• 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)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C14H19N5OS/c1-9-10(2)17-19(11(9)3)8-13(20)15-6-12-7-18-4-5-21-14(18)16-12/h7H,4-6,8H2,1-3H3,(H,15,20)
• InChIKey: QALDVCDCHMETMT-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}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.211057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88827676
• LogD (pH = 7.4): 0.93199706
• Log P: 0.93258333
• 摩尔折射率: 94.9556 cm^3
• 极化性: 31.529465 Å^3
• 极化表面积: 64.74 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: 0.38
• LOG S: -1.75
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4