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

• ChemBase编号: 488764
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C16H26N6O2S/c1-13(2)22-11-14(8-17-22)10-20-5-4-6-21-16(12-20)7-15(19-21)9-18-25(3,23)24/h7-8,11,13,18H,4-6,9-10,12H2,1-3H3
• InChIKey: OGTXOBHDDDDACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-({5-[(1-isopropylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.193879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2404633
• LogD (pH = 7.4): -0.6754547
• Log P: -0.40221953
• 摩尔折射率: 119.9574 cm^3
• 极化性: 37.93113 Å^3
• 极化表面积: 85.05 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -1.3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5