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

• ChemBase编号: 636303
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(c(cc1)F)F)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N5O/c1-2-6-24-7-3-8-25-15(12-24)9-14(23-25)11-21-18(26)22-13-4-5-16(19)17(20)10-13/h4-5,9-10H,2-3,6-8,11-12H2,1H3,(H2,21,22,26)
• InChIKey: DLSZENYSXGZBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 1-(3,4-difluorophenyl)-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N-(3,4-difluorophenyl)-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: 13.272953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.682646
• LogD (pH = 7.4): 1.0549227
• Log P: 2.2494588
• 摩尔折射率: 108.5102 cm^3
• 极化性: 35.74508 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.15
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5