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

• ChemBase编号: 817788
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-14-6-4-7-15(2)18(14)13-21-8-5-9-22-17(12-21)10-16(20-22)11-19-25(3,23)24/h4,6-7,10,19H,5,8-9,11-13H2,1-3H3
• InChIKey: RVKWVRRJMSFDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,6-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(2,6-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-{[5-(2,6-dimethylbenzyl)-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: 10.194352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62643886
• LogD (pH = 7.4): 1.0336467
• Log P: 1.4233803
• 摩尔折射率: 111.969 cm^3
• 极化性: 39.171852 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4