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

• ChemBase编号: 620509
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CCC(C)(C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CCC(C)(C)C
• InChI: InChI=1S/C17H31N5O/c1-17(2,3)7-10-21-8-6-9-22-15(13-21)11-14(19-22)12-18-16(23)20(4)5/h11H,6-10,12-13H2,1-5H3,(H,18,23)
• InChIKey: PIMQTXNKVFLBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[5-(3,3-dimethylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[5-(3,3-dimethylbutyl)-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: 14.813316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5950316
• LogD (pH = 7.4): 0.16934413
• Log P: 1.2017974
• 摩尔折射率: 105.0404 cm^3
• 极化性: 35.973293 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.78
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5