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

• ChemBase编号: 616019
• 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)C(n2ncc(c2)C)C)CCC1)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N6O3S/c1-12-8-18-22(10-12)13(2)16(23)17-9-14-7-15-11-20(26(3,24)25)5-4-6-21(15)19-14/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,17,23)
• InChIKey: MIJMEMDPKBDHCS-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)-2-(4-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-methylpyrazol-1-yl)propanamide
• 别名: 2-(4-methyl-1H-pyrazol-1-yl)-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.909996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9165453
• LogD (pH = 7.4): -0.91642356
• Log P: -0.9164208
• 摩尔折射率: 119.4826 cm^3
• 极化性: 37.756927 Å^3
• 极化表面积: 102.12 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: -0.73
• LOG S: -2.66
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 4