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

• ChemBase编号: 347834
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CCCc2c[nH]nc2)CCC1)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H24N6O3S/c1-26(24,25)21-6-3-7-22-15(12-21)8-14(20-22)11-17-16(23)5-2-4-13-9-18-19-10-13/h8-10H,2-7,11-12H2,1H3,(H,17,23)(H,18,19)
• InChIKey: PLQICFDTIYNTFT-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)-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.2058935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0735521
• LogD (pH = 7.4): -1.0733825
• Log P: -1.0733802
• 摩尔折射率: 109.1565 cm^3
• 极化性: 37.830242 Å^3
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.43
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 6