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

• ChemBase编号: 345526
• 分子式: C16H20N8S
• 平均质量: 356.4486
• 单一同位素质量: 356.15316368
• SMILES: c1(c2n(Cc3n4c(=NCC4)sc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1Cc1csc2=NCCn12
• InChI: InChI=1S/C16H20N8S/c1-3-17-4-2-12(1)24-10-14(20-21-24)15-18-5-7-22(15)9-13-11-25-16-19-6-8-23(13)16/h5,7,10-12,17H,1-4,6,8-9H2
• InChIKey: AKVYVIWPFHDTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 4-[4-(1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}imidazol-2-yl)-1,2,3-triazol-1-yl]piperidine
• 别名: 3-{[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]methyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5484543
• LogD (pH = 7.4): -2.3777962
• Log P: 0.24351943
• 摩尔折射率: 120.3684 cm^3
• 极化性: 37.594185 Å^3
• 极化表面积: 76.16 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: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.43
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 4