2-[2-(1H-pyrazol-1-yl)ethyl]-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine

• ChemBase编号: 453784
• 分子式: C21H28N6OS
• 平均质量: 412.55162
• 单一同位素质量: 412.20453055
• SMILES: c1(c(n2c(n1)scc2)CN1C(CCn2nccc2)CCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1CCn1cccn1)ccs2)N1CCCC1
• InChI: InChI=1S/C21H28N6OS/c28-20(24-9-3-4-10-24)19-18(27-14-15-29-21(27)23-19)16-25-11-2-1-6-17(25)7-13-26-12-5-8-22-26/h5,8,12,14-15,17H,1-4,6-7,9-11,13,16H2
• InChIKey: KWFUDVWGKXPWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-[2-(pyrazol-1-yl)ethyl]-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• 别名: 5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-6-(1-pyrrolidinylcarbonyl)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): -0.38244247
• LogD (pH = 7.4): 1.3592905
• Log P: 1.9439627
• 摩尔折射率: 137.6434 cm^3
• 极化性: 43.323746 Å^3
• 极化表面积: 58.67 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.21
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6