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

• ChemBase编号: 754215
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-16-6-8-17(9-7-16)14-24-10-5-11-25-19(15-24)12-18(22-25)13-21-20(26)23(2)3/h6-9,12H,4-5,10-11,13-15H2,1-3H3,(H,21,26)
• InChIKey: OYDDELUVSLMCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-ethylphenyl)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-ethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(4-ethylbenzyl)-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: 14.958239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07798303
• LogD (pH = 7.4): 1.5833222
• Log P: 1.9732952
• 摩尔折射率: 116.3979 cm^3
• 极化性: 39.961983 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5