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

• ChemBase编号: 678809
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H31N7O/c1-4-5-7-18-20-12-16(22-18)13-25-8-6-9-26-17(14-25)10-15(23-26)11-21-19(27)24(2)3/h10,12H,4-9,11,13-14H2,1-3H3,(H,20,22)(H,21,27)
• InChIKey: LUAZHYGOZKMCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(2-butyl-1H-imidazol-4-yl)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-[(2-butyl-1H-imidazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(2-butyl-1H-imidazol-4-yl)methyl]-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: 13.27018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1454927
• LogD (pH = 7.4): 0.49428633
• Log P: 0.691045
• 摩尔折射率: 117.4579 cm^3
• 极化性: 40.469418 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.87
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 7