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

• ChemBase编号: 702432
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c12n(nc(c1)CNC(=O)NCc1ccc(F)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN5O/c1-2-8-24-9-3-10-25-18(14-24)11-17(23-25)13-22-19(26)21-12-15-4-6-16(20)7-5-15/h4-7,11H,2-3,8-10,12-14H2,1H3,(H2,21,22,26)
• InChIKey: SSRRIMABWDEZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N-(4-fluorobenzyl)-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: 14.04343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1184433
• LogD (pH = 7.4): 0.6191257
• Log P: 1.8136615
• 摩尔折射率: 111.348 cm^3
• 极化性: 37.868206 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: 1.56
• LOG S: -3.15
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6