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

• ChemBase编号: 708471
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C16H27N5O/c1-12(22)18-9-15-8-16-11-20(6-7-21(16)19-15)10-13-2-4-14(17)5-3-13/h8,13-14H,2-7,9-11,17H2,1H3,(H,18,22)/t13-,14+
• InChIKey: GDRVEIIHXCOYTJ-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.335543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5409985
• LogD (pH = 7.4): -3.5315166
• Log P: -0.26225132
• 摩尔折射率: 97.8796 cm^3
• 极化性: 33.794704 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.77
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4