3-(4-chloro-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide

• ChemBase编号: 693074
• 分子式: C17H25ClN6O
• 平均质量: 364.873
• 单一同位素质量: 364.17783713
• SMILES: n12c(cc(n1)CNC(=O)CCn1ncc(c1)Cl)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C17H25ClN6O/c1-13(2)10-22-5-6-24-16(12-22)7-15(21-24)9-19-17(25)3-4-23-11-14(18)8-20-23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,25)
• InChIKey: NRWFZUMIUSXLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide
• 别名: 3-(4-chloro-1H-pyrazol-1-yl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.484377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2028787
• LogD (pH = 7.4): 0.56543034
• Log P: 1.3048612
• 摩尔折射率: 120.4583 cm^3
• 极化性: 37.647453 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.61
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7