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

• ChemBase编号: 476629
• 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)CNC(=O)c2cnc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-12-4-5-13(9-17-12)16(22)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,18,22)
• InChIKey: KSZBCVQGSWNDBW-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)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: 6-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.94756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3625382
• LogD (pH = 7.4): -1.3335526
• Log P: -1.3331692
• 摩尔折射率: 104.6503 cm^3
• 极化性: 36.13504 Å^3
• 极化表面积: 97.19 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: 0.08
• LOG S: -3.23
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3