1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 735900
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C15H18N6OS/c1-19-10-16-18-13(19)8-11-2-4-20(5-3-11)14(22)12-9-21-6-7-23-15(21)17-12/h6-7,9-11H,2-5,8H2,1H3
• InChIKey: UCWGFQVFUASVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 6-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2022428
• LogD (pH = 7.4): 0.20320399
• Log P: 0.20321627
• 摩尔折射率: 100.8919 cm^3
• 极化性: 32.43362 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.51
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3