3-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 331429
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(c1ncccn1)C2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c25-17(22-9-1-2-10-22)6-5-15-13-16-14-23(11-4-12-24(16)21-15)18-19-7-3-8-20-18/h3,7-8,13H,1-2,4-6,9-12,14H2
• InChIKey: LVAPVFZTJJCKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(pyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(2-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79777795
• LogD (pH = 7.4): 0.79974914
• Log P: 0.79977435
• 摩尔折射率: 108.0282 cm^3
• 极化性: 36.019783 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.17
• LOG S: -2.68
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4