1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 865971
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c12n(nc(c1)CN1CCCC1)CCN(C2)C(=O)CCCn1nnnc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1CCCC1)CCCn1cnnn1
• InChI: InChI=1S/C16H24N8O/c25-16(4-3-7-23-13-17-19-20-23)22-8-9-24-15(12-22)10-14(18-24)11-21-5-1-2-6-21/h10,13H,1-9,11-12H2
• InChIKey: SPFDOIIZKCSEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 2-(1-pyrrolidinylmethyl)-5-[4-(1H-tetrazol-1-yl)butanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7060406
• LogD (pH = 7.4): -1.0520881
• Log P: -0.67374605
• 摩尔折射率: 117.6752 cm^3
• 极化性: 35.217228 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.12
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6