1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 502388
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O/c24-17(5-4-14-11-16-12-18-7-10-23(16)20-14)22-9-1-3-15(22)13-21-8-2-6-19-21/h2,6,8,11,15,18H,1,3-5,7,9-10,12-13H2
• InChIKey: HCPLXMGJSYSNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]propyl}-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: 1
• LogD (pH = 5.5): -2.1127462
• LogD (pH = 7.4): -0.43879592
• Log P: -2.8121567E-4
• 摩尔折射率: 113.4219 cm^3
• 极化性: 35.000225 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.33
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5