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

• ChemBase编号: 775105
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Nc2ccccc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccccc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)20-8-5-9-21-15(12-20)10-14(19-21)11-17-16(22)18-13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H2,17,18,22)
• InChIKey: ISQHBPQXMSFUBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.545492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19337049
• LogD (pH = 7.4): -0.19334303
• Log P: -0.19334239
• 摩尔折射率: 106.677 cm^3
• 极化性: 36.588516 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.21
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3