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

• ChemBase编号: 649396
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(c(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C19H28N4O2S/c1-14-8-16(3)17(9-15(14)2)12-22-6-5-7-23-19(13-22)10-18(21-23)11-20-26(4,24)25/h8-10,20H,5-7,11-13H2,1-4H3
• InChIKey: IBLLNFJZLOHHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,4,5-trimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(2,4,5-trimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-{[5-(2,4,5-trimethylbenzyl)-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: 10.194176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.046214554
• LogD (pH = 7.4): 1.5869454
• Log P: 1.9368016
• 摩尔折射率: 117.0102 cm^3
• 极化性: 40.934086 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: 1.53
• LOG S: -2.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4