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

• ChemBase编号: 590745
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(c(cc(c1)C)C)OC
• Canonical SMILES: COc1c(CN2CCCn3c(C2)cc(n3)CNC(=O)N(C)C)cc(cc1C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-9-16(2)20(28-5)17(10-15)13-25-7-6-8-26-19(14-25)11-18(23-26)12-22-21(27)24(3)4/h9-11H,6-8,12-14H2,1-5H3,(H,22,27)
• InChIKey: WWNAJGMYHKBKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(2-methoxy-3,5-dimethylphenyl)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-methoxy-3,5-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(2-methoxy-3,5-dimethylbenzyl)-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: 14.70822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.011687014
• LogD (pH = 7.4): 1.5828233
• Log P: 1.8844767
• 摩尔折射率: 123.3013 cm^3
• 极化性: 42.40491 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.21
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5