N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 836953
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H24N6O/c25-18(21-12-15-10-16-13-20-6-9-24(16)22-15)17(23-7-1-2-8-23)14-4-3-5-19-11-14/h3-5,10-11,17,20H,1-2,6-9,12-13H2,(H,21,25)
• InChIKey: UNGDTMNQFVHXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: 2-pyridin-3-yl-2-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.202952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.863644
• LogD (pH = 7.4): -0.82486206
• Log P: -0.24992925
• 摩尔折射率: 106.6839 cm^3
• 极化性: 36.962074 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -0.62
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5