1-(2-methoxyethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 480445
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n12c(cc(n1)CNC(=O)C1CCN(CC1)CCOC)CN(CC2)CC(C)C
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)14-24-8-9-25-19(15-24)12-18(22-25)13-21-20(26)17-4-6-23(7-5-17)10-11-27-3/h12,16-17H,4-11,13-15H2,1-3H3,(H,21,26)
• InChIKey: JCZWUUHGOXOAQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidine-4-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.434775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.794613
• LogD (pH = 7.4): -1.3513079
• Log P: 0.80101925
• 摩尔折射率: 119.3216 cm^3
• 极化性: 41.854984 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.27
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8