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

• ChemBase编号: 636594
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c12n(nc(c1)CNC(=O)NCCc1c(F)cccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)NCCc1ccccc1F
• InChI: InChI=1S/C20H28FN5O/c1-2-10-25-11-5-12-26-18(15-25)13-17(24-26)14-23-20(27)22-9-8-16-6-3-4-7-19(16)21/h3-4,6-7,13H,2,5,8-12,14-15H2,1H3,(H2,22,23,27)
• InChIKey: DVQSVRCAGVAXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-fluorophenyl)ethyl]-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 1-[2-(2-fluorophenyl)ethyl]-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N-[2-(2-fluorophenyl)ethyl]-N'-[(5-propyl-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: 14.206964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8297821
• LogD (pH = 7.4): 0.9077869
• Log P: 2.1023226
• 摩尔折射率: 116.103 cm^3
• 极化性: 39.70697 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7