1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 525023
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: CCC(n1ncc(c1NC(=O)NCc1cn2c(n1)SCC2)C)CC
• InChI: InChI=1S/C16H24N6OS/c1-4-13(5-2)22-14(11(3)8-18-22)20-15(23)17-9-12-10-21-6-7-24-16(21)19-12/h8,10,13H,4-7,9H2,1-3H3,(H2,17,20,23)
• InChIKey: CJCRBULOTSBHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]urea
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• 极化性: 36.416607 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.845296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.700472
• LogD (pH = 7.4): 2.7419379
• Log P: 2.7424948
• 摩尔折射率: 108.316 cm^3

Provided by Chembridge

• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.44