N-({5-[(3-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 559445
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H21N5O2S/c1-25(23,24)19-11-16-9-17-13-21(6-3-7-22(17)20-16)12-15-5-2-4-14(8-15)10-18/h2,4-5,8-9,19H,3,6-7,11-13H2,1H3
• InChIKey: BRCLPCYXDSCULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(3-cyanophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-{[5-(3-cyanobenzyl)-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: 10.194043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6714798
• LogD (pH = 7.4): -0.06444597
• Log P: 0.2526336
• 摩尔折射率: 107.6082 cm^3
• 极化性: 37.487587 Å^3
• 极化表面积: 91.02 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: -0.42
• LOG S: -2.03
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 4