N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 672258
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H24N6OS/c26-18(17-13-24-8-9-27-19(24)21-17)20-11-14-10-16-12-23(6-7-25(16)22-14)15-4-2-1-3-5-15/h8-10,13,15H,1-7,11-12H2,(H,20,26)
• InChIKey: KQHFUFDBFLWPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2173993
• LogD (pH = 7.4): 1.4916042
• Log P: 1.9763659
• 摩尔折射率: 127.5747 cm^3
• 极化性: 39.649384 Å^3
• 极化表面积: 67.46 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.57
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 4