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

• ChemBase编号: 378102
• 分子式: C20H26N6OS
• 平均质量: 398.52504
• 单一同位素质量: 398.18888048
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1n2c(nc1C)scc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1c(C)nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N6OS/c1-3-26-16-6-9-23(13-17-14(2)21-20-25(17)10-11-28-20)12-15(16)18(22-26)19(27)24-7-4-5-8-24/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: XAFXAHLDWGHLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC传统名: 1-[1-ethyl-5-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• 别名: 1-ethyl-5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2627541
• LogD (pH = 7.4): 1.0838281
• Log P: 1.1159883
• 摩尔折射率: 134.127 cm^3
• 极化性: 41.332027 Å^3
• 极化表面积: 58.67 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.85
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 3