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

• ChemBase编号: 655788
• 分子式: C16H29N5O3S
• 平均质量: 371.49816
• 单一同位素质量: 371.19911081
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)NCCCCCC)CCC1)C
• Canonical SMILES: CCCCCCNC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H29N5O3S/c1-3-4-5-6-8-17-16(22)18-12-14-11-15-13-20(25(2,23)24)9-7-10-21(15)19-14/h11H,3-10,12-13H2,1-2H3,(H2,17,18,22)
• InChIKey: WCHPOHYEMRQQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-1-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 3-hexyl-1-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N-hexyl-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: 14.5342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0020973822
• LogD (pH = 7.4): 0.0021251333
• Log P: 0.0021255156
• 摩尔折射率: 108.1942 cm^3
• 极化性: 38.06046 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.72
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7