3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 656283
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(c2n(C3CN(C(=O)c4sccc4)CCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H22N6OS/c26-19(17-4-2-10-27-17)23-7-1-3-14(13-23)24-8-6-21-18(24)16-11-15-12-20-5-9-25(15)22-16/h2,4,6,8,10-11,14,20H,1,3,5,7,9,12-13H2
• InChIKey: NJCDFZPHTSWWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-1-(thiophene-2-carbonyl)piperidine
• 别名: 2-{1-[1-(2-thienylcarbonyl)-3-piperidinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6732502
• LogD (pH = 7.4): 1.1337688
• Log P: 1.7019167
• 摩尔折射率: 125.7609 cm^3
• 极化性: 40.05521 Å^3
• 极化表面积: 67.98 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: 1
• Log P: -0.53
• LOG S: -2.85
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3