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

• ChemBase编号: 523657
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)NCc1ccc(cc1)OC)CCCN(C2)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-14(25)23-8-3-9-24-17(13-23)10-16(22-24)12-21-19(26)20-11-15-4-6-18(27-2)7-5-15/h4-7,10H,3,8-9,11-13H2,1-2H3,(H2,20,21,26)
• InChIKey: FFYMATGYFHJCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[(4-methoxyphenyl)methyl]urea
• IUPAC传统名: 3-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[(4-methoxyphenyl)methyl]urea
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-(4-methoxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 14.435783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13917613
• LogD (pH = 7.4): -0.13914818
• Log P: -0.13914779
• 摩尔折射率: 112.5934 cm^3
• 极化性: 38.66723 Å^3
• 极化表面积: 88.49 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: 2
• Log P: -0.11
• LOG S: -3.12
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5