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

• ChemBase编号: 528180
• 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(Cl)ccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Nc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-14(2)12-24-7-4-8-25-18(13-24)10-17(23-25)11-21-19(26)22-16-6-3-5-15(20)9-16/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H2,21,22,26)
• InChIKey: NHNYHDBTTGKMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• IUPAC传统名: 1-(3-chlorophenyl)-3-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• 别名: N-(3-chlorophenyl)-N'-[(5-isobutyl-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: 13.210091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.068262056
• LogD (pH = 7.4): 1.8216624
• Log P: 2.9330723
• 摩尔折射率: 117.3538 cm^3
• 极化性: 40.06162 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: 3.27
• LOG S: -4.73
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5