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

• ChemBase编号: 418014
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-27-19-8-5-7-16(11-19)14-24-9-6-10-25-18(15-24)12-17(22-25)13-21-20(26)23(2)3/h5,7-8,11-12H,4,6,9-10,13-15H2,1-3H3,(H,21,26)
• InChIKey: RDVBZXWKAIMJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(3-ethoxyphenyl)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-[(3-ethoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(3-ethoxybenzyl)-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: 14.832452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73734057
• LogD (pH = 7.4): 0.88290256
• Log P: 1.2144419
• 摩尔折射率: 117.9675 cm^3
• 极化性: 40.717335 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.78
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6