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

• ChemBase编号: 586531
• 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)CC(CCC)C
• Canonical SMILES: CCCC(CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-5-7-14(2)12-21-8-6-9-22-16(13-21)10-15(19-22)11-18-17(23)20(3)4/h10,14H,5-9,11-13H2,1-4H3,(H,18,23)
• InChIKey: IGLAFTVGLXDLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{[5-(2-methylpentyl)-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-(2-methylpentyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• 别名: N,N-dimethyl-N'-{[5-(2-methylpentyl)-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: 15.066835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3332071
• LogD (pH = 7.4): 0.43552122
• Log P: 1.4242725
• 摩尔折射率: 105.0893 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.94
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6