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

• ChemBase编号: 579794
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H30N4O3S/c1-17(2)10-14(5-8-24-17)12-20-6-4-7-21-16(13-20)9-15(19-21)11-18-25(3,22)23/h9,14,18H,4-8,10-13H2,1-3H3
• InChIKey: HPKXWYBMDGWPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,2-dimethyloxan-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-[(2,2-dimethyloxan-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(2,2-dimethyltetrahydro-2H-pyran-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: 10.197903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8133862
• LogD (pH = 7.4): -1.0403111
• Log P: -0.20899716
• 摩尔折射率: 109.6245 cm^3
• 极化性: 38.93623 Å^3
• 极化表面积: 76.46 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: 0.21
• LOG S: -2.38
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4