butyl N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate

• ChemBase编号: 435138
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)OCCCC)CCC1)C
• Canonical SMILES: CCCCOC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O4S/c1-3-4-8-22-14(19)15-10-12-9-13-11-17(23(2,20)21)6-5-7-18(13)16-12/h9H,3-8,10-11H2,1-2H3,(H,15,19)
• InChIKey: MGYYABYOFZNBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• IUPAC传统名: butyl N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• 别名: butyl {[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 13.623837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15787928
• LogD (pH = 7.4): -0.1578518
• Log P: -0.1578512
• 摩尔折射率: 97.0424 cm^3
• 极化性: 33.979733 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6