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

• ChemBase编号: 831021
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H28N4OS/c1-16-5-2-3-6-17(16)15-26-12-10-22-20(25)8-7-18-13-19-14-21-9-4-11-24(19)23-18/h2-3,5-6,13,21H,4,7-12,14-15H2,1H3,(H,22,25)
• InChIKey: WYHJHPYHGRNQMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.779862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8284934
• LogD (pH = 7.4): 0.79293257
• Log P: 2.0673428
• 摩尔折射率: 120.0159 cm^3
• 极化性: 41.894066 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.92
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8