N-({5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 489470
• 分子式: C17H25ClN6O
• 平均质量: 364.873
• 单一同位素质量: 364.17783713
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H25ClN6O/c1-3-4-5-16-20-15(17(18)21-16)11-23-6-7-24-14(10-23)8-13(22-24)9-19-12(2)25/h8H,3-7,9-11H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: XKDFUUADONUXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.318007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13938211
• LogD (pH = 7.4): 0.7942442
• Log P: 0.836334
• 摩尔折射率: 108.9283 cm^3
• 极化性: 37.579193 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 0.11
• LOG S: -3.26
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7