(1R,5S,6R)-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 448261
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nn3c(c1)CN(CC3)C1CCCCC1)CNC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H29N5O/c25-19(18-16-10-20-11-17(16)18)21-9-13-8-15-12-23(6-7-24(15)22-13)14-4-2-1-3-5-14/h8,14,16-18,20H,1-7,9-12H2,(H,21,25)/t16-,17+,18+
• InChIKey: IZENQFDUJSQECN-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r*)-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.197558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.036138
• LogD (pH = 7.4): -3.1592097
• Log P: 0.3969966
• 摩尔折射率: 108.1924 cm^3
• 极化性: 37.862724 Å^3
• 极化表面积: 62.19 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: -0.18
• LOG S: -2.86
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4