N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(methylsulfanyl)benzamide

• ChemBase编号: 472499
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(SC)cc1)CCCN(C2)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C20H28N4OS/c1-15(2)13-23-9-4-10-24-18(14-23)11-17(22-24)12-21-20(25)16-5-7-19(26-3)8-6-16/h5-8,11,15H,4,9-10,12-14H2,1-3H3,(H,21,25)
• InChIKey: FCJMIWGOFJLQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(methylsulfanyl)benzamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.675415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.038901787
• LogD (pH = 7.4): 1.7923013
• Log P: 2.9037201
• 摩尔折射率: 120.8466 cm^3
• 极化性: 41.732044 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6