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

• ChemBase编号: 673499
• 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)CNc2ncc(C(=O)C)cc2)CCC1)C
• Canonical SMILES: CC(=O)c1ccc(nc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-12(22)13-4-5-16(17-9-13)18-10-14-8-15-11-20(25(2,23)24)6-3-7-21(15)19-14/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,17,18)
• InChIKey: XNAIRWXPZOUUEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.072887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.09336
• LogD (pH = 7.4): -0.91680723
• Log P: -0.91397256
• 摩尔折射率: 106.9938 cm^3
• 极化性: 36.40011 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.42
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4