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

• ChemBase编号: 482692
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)NCCCC)CCC1)C
• Canonical SMILES: CCCCNC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H25N5O3S/c1-3-4-6-15-14(20)16-10-12-9-13-11-18(23(2,21)22)7-5-8-19(13)17-12/h9H,3-8,10-11H2,1-2H3,(H2,15,16,20)
• InChIKey: FREXYORQAICICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 3-butyl-1-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N-butyl-N'-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.412774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88703996
• LogD (pH = 7.4): -0.8870122
• Log P: -0.8870118
• 摩尔折射率: 98.9922 cm^3
• 极化性: 34.40045 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.92
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5