1-[4-({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 733375
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(cc(n1)CN1CCN(C(=O)C)CCC1)CN(Cc1oc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(o1)CN1CCn2c(C1)cc(n2)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H29N5O2/c1-16-4-5-20(27-16)15-23-9-11-25-19(14-23)12-18(21-25)13-22-6-3-7-24(10-8-22)17(2)26/h4-5,12H,3,6-11,13-15H2,1-2H3
• InChIKey: QIZYGVONIGWIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,4-diazepan-1-yl]ethanone
• 别名: 2-[(4-acetyl-1,4-diazepan-1-yl)methyl]-5-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1910113
• LogD (pH = 7.4): 0.17039779
• Log P: 0.23210222
• 摩尔折射率: 116.773 cm^3
• 极化性: 40.181053 Å^3
• 极化表面积: 57.75 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: 0
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 4