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

• ChemBase编号: 512631
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H24N6O/c1-23(2)19(26)21-12-17-10-18-14-24(8-3-9-25(18)22-17)13-16-6-4-15(11-20)5-7-16/h4-7,10H,3,8-9,12-14H2,1-2H3,(H,21,26)
• InChIKey: MDHSNJNWUHGAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(4-cyanophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(4-cyanobenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.803967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1153979
• LogD (pH = 7.4): 0.5200246
• Log P: 0.87140137
• 摩尔折射率: 112.4773 cm^3
• 极化性: 38.188694 Å^3
• 极化表面积: 77.19 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: 0.01
• LOG S: -3.35
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 4