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

• ChemBase编号: 348753
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n12nc(cc1CNCC2)CNC(=O)CN1C(=O)CCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1=O)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H23N5O2/c21-14(11-19-6-3-1-2-4-15(19)22)17-9-12-8-13-10-16-5-7-20(13)18-12/h8,16H,1-7,9-11H2,(H,17,21)
• InChIKey: VCGIKDLAQRELAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.619805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1263862
• LogD (pH = 7.4): -1.458059
• Log P: -1.0314491
• 摩尔折射率: 93.3104 cm^3
• 极化性: 31.670752 Å^3
• 极化表面积: 79.26 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: -1.42
• LOG S: -1.52
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4