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

• ChemBase编号: 378003
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: c1(c2n(C3CCN(CC3)C3CCSCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: S1CCC(CC1)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H28N6S/c1-7-23(15-3-11-26-12-4-15)8-2-16(1)24-9-6-21-19(24)18-13-17-14-20-5-10-25(17)22-18/h6,9,13,15-16,20H,1-5,7-8,10-12,14H2
• InChIKey: FGKJVZZTVXOOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1-(thian-4-yl)piperidine
• IUPAC传统名: 4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-1-(thian-4-yl)piperidine
• 别名: 2-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-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): -4.701825
• LogD (pH = 7.4): -2.0488636
• Log P: 1.1032239
• 摩尔折射率: 128.6032 cm^3
• 极化性: 41.933483 Å^3
• 极化表面积: 50.91 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: 0.08
• LOG S: -2.29
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 3