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

• ChemBase编号: 719245
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H23N5O/c1-2-13-6-3-4-7-16(13)20-17(23)19-11-14-10-15-12-18-8-5-9-22(15)21-14/h3-4,6-7,10,18H,2,5,8-9,11-12H2,1H3,(H2,19,20,23)
• InChIKey: IPOXIBXGBDMSFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659865
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2258693
• LogD (pH = 7.4): 0.4026467
• Log P: 1.6596665
• 摩尔折射率: 103.1523 cm^3
• 极化性: 34.428143 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.65
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4