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

• ChemBase编号: 463435
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2CN(C(=O)C2)C2CCCC2)ccn1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H28N6O/c27-19-10-15(14-25(19)16-4-1-2-5-16)13-24-9-7-22-20(24)18-11-17-12-21-6-3-8-26(17)23-18/h7,9,11,15-16,21H,1-6,8,10,12-14H2
• InChIKey: NWSMTIAHZAFZMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3160107
• LogD (pH = 7.4): -0.6784423
• Log P: 0.7709139
• 摩尔折射率: 125.1724 cm^3
• 极化性: 40.47465 Å^3
• 极化表面积: 67.98 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: 1
• Log P: -0.32
• LOG S: -2.92
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4