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

• ChemBase编号: 525097
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(ccc1C)Cl)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C19H26ClN5O/c1-3-7-24-8-4-9-25-17(13-24)11-16(23-25)12-21-19(26)22-18-10-15(20)6-5-14(18)2/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H2,21,22,26)
• InChIKey: FKCHGNZVWWZJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N-(5-chloro-2-methylphenyl)-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: 13.3637085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14941622
• LogD (pH = 7.4): 1.886985
• Log P: 3.0815208
• 摩尔折射率: 117.9234 cm^3
• 极化性: 39.98275 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: 3.38
• LOG S: -4.83
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5