4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 751918
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1n2c(cc1CN1CC(OCCC1)CN1CCCC1)CNCC2
• Canonical SMILES: C1CCN(CC(O1)CN1CCCC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H29N5O/c1-2-6-20(5-1)13-17-14-21(7-3-9-23-17)12-15-10-16-11-18-4-8-22(16)19-15/h10,17-18H,1-9,11-14H2
• InChIKey: RDEQVKFNKPLVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 2-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.554171
• LogD (pH = 7.4): -2.176225
• Log P: 0.056467887
• 摩尔折射率: 103.3086 cm^3
• 极化性: 35.916374 Å^3
• 极化表面积: 45.56 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -0.73
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 4