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

• ChemBase编号: 531476
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1n2c(cc1CN1CC(Cn3nccc3)OCCC1)CNCC2
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H24N6O/c1-3-18-21(6-1)13-16-12-20(5-2-8-23-16)11-14-9-15-10-17-4-7-22(15)19-14/h1,3,6,9,16-17H,2,4-5,7-8,10-13H2
• InChIKey: SAIRLPFGIPYAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-oxazepane
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-oxazepane
• 别名: 2-{[2-(1H-pyrazol-1-ylmethyl)-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): -3.5947866
• LogD (pH = 7.4): -0.6769028
• Log P: -0.13839318
• 摩尔折射率: 110.7409 cm^3
• 极化性: 34.082302 Å^3
• 极化表面积: 60.14 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: -0.34
• LOG S: -1.52
• 极化表面积: 60.14 Å^2
• 可自由旋转的化学键: 4