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

• ChemBase编号: 590810
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CCc2cscc2)CCC1)C
• Canonical SMILES: O=C(CCc1cscc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S2/c1-25(22,23)19-6-2-7-20-15(11-19)9-14(18-20)10-17-16(21)4-3-13-5-8-24-12-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,17,21)
• InChIKey: NPCUGGSAWKKAOK-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)-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(thiophen-3-yl)propanamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.916115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0417191
• LogD (pH = 7.4): -0.04169129
• Log P: -0.041690923
• 摩尔折射率: 107.9739 cm^3
• 极化性: 37.82927 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.37
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5