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

• ChemBase编号: 648316
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)Nc1c(cc(cc1)C)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C20H29N5O/c1-4-8-24-9-5-10-25-18(14-24)12-17(23-25)13-21-20(26)22-19-7-6-15(2)11-16(19)3/h6-7,11-12H,4-5,8-10,13-14H2,1-3H3,(H2,21,22,26)
• InChIKey: AFECSOXJVQUPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 1-(2,4-dimethylphenyl)-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N-(2,4-dimethylphenyl)-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: 14.126831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.058792852
• LogD (pH = 7.4): 1.7963619
• Log P: 2.9908977
• 摩尔折射率: 118.1598 cm^3
• 极化性: 39.875843 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: 2.78
• LOG S: -4.17
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5