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

• ChemBase编号: 452227
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CCC(c1ccccc1)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CCC(c1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-17(18-8-5-4-6-9-18)10-13-25-11-7-12-26-20(16-25)14-19(23-26)15-22-21(27)24(2)3/h4-6,8-9,14,17H,7,10-13,15-16H2,1-3H3,(H,22,27)
• InChIKey: GUKHNEBQSSPDNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.937343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5950643
• LogD (pH = 7.4): 1.1790719
• Log P: 2.0355542
• 摩尔折射率: 120.6603 cm^3
• 极化性: 41.808365 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6