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

• ChemBase编号: 402755
• 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(OCCCC2)C)CCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-16(6-3-4-9-24-16)15(21)17-11-13-10-14-12-19(25(2,22)23)7-5-8-20(14)18-13/h10H,3-9,11-12H2,1-2H3,(H,17,21)
• InChIKey: YOJXGTWKAJHXTO-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)-2-methyloxane-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyloxane-2-carboxamide
• 别名: 2-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.778739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7801028
• LogD (pH = 7.4): -0.78007656
• Log P: -0.7800746
• 摩尔折射率: 104.5992 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.45
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3