1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 864948
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C18H22N6OS/c25-17(14-12-23-10-11-26-18(23)19-14)22-8-5-13(6-9-22)16-21-20-15-4-2-1-3-7-24(15)16/h10-13H,1-9H2
• InChIKey: DJOBRAGMAAIJAT-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-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.253285
• LogD (pH = 7.4): 1.253813
• Log P: 1.2538198
• 摩尔折射率: 112.8548 cm^3
• 极化性: 37.207592 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.44
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2