1-[4-methyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 573772
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2n(c3cc(N4C(=O)CCC4)ccc3C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)n1ccnc1c1cc2n(n1)CCCNC2)C
• InChI: InChI=1S/C21H24N6O/c1-15-5-6-16(25-9-2-4-20(25)28)13-19(15)26-11-8-23-21(26)18-12-17-14-22-7-3-10-27(17)24-18/h5-6,8,11-13,22H,2-4,7,9-10,14H2,1H3
• InChIKey: GBYFOUVXGFPADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-methyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]pyrrolidin-2-one
• 别名: 1-{4-methyl-3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]phenyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2538072
• LogD (pH = 7.4): 0.33604947
• Log P: 1.7838764
• 摩尔折射率: 139.5767 cm^3
• 极化性: 42.179718 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.09
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3