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

• ChemBase编号: 389864
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2oc(cc2)COC)CCC1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O5S/c1-24-11-14-4-5-15(25-14)16(21)17-9-12-8-13-10-19(26(2,22)23)6-3-7-20(13)18-12/h4-5,8H,3,6-7,9-11H2,1-2H3,(H,17,21)
• InChIKey: OZPHKYUQJSIRLI-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)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.684334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3908706
• LogD (pH = 7.4): -1.3908429
• Log P: -1.3908424
• 摩尔折射率: 106.0512 cm^3
• 极化性: 36.59567 Å^3
• 极化表面积: 106.67 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.85
• 极化表面积: 106.67 Å^2
• 可自由旋转的化学键: 5