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

• ChemBase编号: 609981
• 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(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-16(2)20(28-5)8-7-17(15)13-25-9-6-10-26-19(14-25)11-18(23-26)12-22-21(27)24(3)4/h7-8,11H,6,9-10,12-14H2,1-5H3,(H,22,27)
• InChIKey: DSJLUFMUBBPNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-methoxy-2,3-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-[(4-methoxy-2,3-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(4-methoxy-2,3-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: 14.816663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06136348
• LogD (pH = 7.4): 1.5562255
• Log P: 1.8844767
• 摩尔折射率: 123.3013 cm^3
• 极化性: 42.405422 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