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

• ChemBase编号: 354539
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)Nc1ccc(cc1)CC)CCCN(C2)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-17-6-8-18(9-7-17)23-21(27)22-13-19-12-20-15-25(14-16(2)3)10-5-11-26(20)24-19/h6-9,12,16H,4-5,10-11,13-15H2,1-3H3,(H2,22,23,27)
• InChIKey: RBXCRQWGBCPSMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.891307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42220736
• LogD (pH = 7.4): 2.1756082
• Log P: 3.2870176
• 摩尔折射率: 122.1912 cm^3
• 极化性: 41.79449 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6