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

• ChemBase编号: 725818
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n12c(cc(n1)CNC(=O)Nc1c(c(Cl)ccc1)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Nc1cccc(c1C)Cl)C
• InChI: InChI=1S/C19H26ClN5O/c1-13(2)11-24-7-8-25-16(12-24)9-15(23-25)10-21-19(26)22-18-6-4-5-17(20)14(18)3/h4-6,9,13H,7-8,10-12H2,1-3H3,(H2,21,22,26)
• InChIKey: LZTVEYQLAPEMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-methylphenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 1-(3-chloro-2-methylphenyl)-3-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N-(3-chloro-2-methylphenyl)-N'-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.425663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8788219
• LogD (pH = 7.4): 2.6471152
• Log P: 3.386534
• 摩尔折射率: 117.5296 cm^3
• 极化性: 39.98542 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: 3.34
• LOG S: -4.79
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5