1-[5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine

• ChemBase编号: 473548
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nn2c(c1)CN(Cc1n3c(nc1C)scc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1c(C)nc2n1ccs2)N1CCCC1
• InChI: InChI=1S/C18H22N6OS/c1-13-16(23-8-9-26-18(23)19-13)12-21-6-7-24-14(11-21)10-15(20-24)17(25)22-4-2-3-5-22/h8-10H,2-7,11-12H2,1H3
• InChIKey: AEKPZVNGNXTTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• IUPAC传统名: 1-[5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• 别名: 5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66430116
• LogD (pH = 7.4): 0.774868
• Log P: 0.7764684
• 摩尔折射率: 123.9894 cm^3
• 极化性: 37.74176 Å^3
• 极化表面积: 58.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.67
• 极化表面积: 58.67 Å^2