N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide

• ChemBase编号: 771189
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(NC(=O)N2CCN(c3nn4c(ncc4)cc3)CC2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2n(n1)ccn2)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C19H24N8O/c28-19(22-17-7-8-21-27(17)15-3-1-2-4-15)25-13-11-24(12-14-25)18-6-5-16-20-9-10-26(16)23-18/h5-10,15H,1-4,11-14H2,(H,22,28)
• InChIKey: QKFCVMHJCUQSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.207006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1694143
• LogD (pH = 7.4): 2.2085128
• Log P: 2.20904
• 摩尔折射率: 128.5387 cm^3
• 极化性: 39.178715 Å^3
• 极化表面积: 83.59 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: 0.32
• LOG S: -3.56
• 极化表面积: 83.59 Å^2
• 可自由旋转的化学键: 3