N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(quinoxalin-2-ylmethyl)propanamide

• ChemBase编号: 821343
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)CCc1cc2n(n1)CCCNC2)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-25(14-16-12-22-18-5-2-3-6-19(18)23-16)20(27)8-7-15-11-17-13-21-9-4-10-26(17)24-15/h2-3,5-6,11-12,21H,4,7-10,13-14H2,1H3
• InChIKey: LXLOKTKMLICWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(quinoxalin-2-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(quinoxalin-2-ylmethyl)propanamide
• 别名: N-methyl-N-(2-quinoxalinylmethyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• 极化性: 40.95252 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.399554
• LogD (pH = 7.4): -0.7780997
• Log P: 0.49631062
• 摩尔折射率: 113.5665 cm^3

Provided by Chembridge

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.0