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

• ChemBase编号: 497433
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2(COC)CCC2)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-24-12-16(5-3-6-16)15(21)17-10-13-9-14-11-19(25(2,22)23)7-4-8-20(14)18-13/h9H,3-8,10-12H2,1-2H3,(H,17,21)
• InChIKey: OTWUFXMCRMCSSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.573443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95833504
• LogD (pH = 7.4): -0.95830745
• Log P: -0.95830685
• 摩尔折射率: 104.5723 cm^3
• 极化性: 36.923313 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.23
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5