2-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 588940
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(nc(n(n1)CCO)Cc1nc2n(c1)ccs2)C1(CC1)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1Cc1cn2c(n1)scc2)C1(CC1)c1ccccc1
• InChI: InChI=1S/C19H19N5OS/c25-10-8-24-16(12-15-13-23-9-11-26-18(23)20-15)21-17(22-24)19(6-7-19)14-4-2-1-3-5-14/h1-5,9,11,13,25H,6-8,10,12H2
• InChIKey: JPBWDCYPVIEJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl)ethanol
• 别名: 2-[5-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.386333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2463224
• LogD (pH = 7.4): 3.2637672
• Log P: 3.2639945
• 摩尔折射率: 133.7868 cm^3
• 极化性: 37.798996 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.29
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 6