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

• ChemBase编号: 835798
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)NCCCCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCCCNC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H31N5O2/c1-2-3-4-9-20-19(26)21-13-16-12-17-14-23(10-6-11-24(17)22-16)18(25)15-7-5-8-15/h12,15H,2-11,13-14H2,1H3,(H2,20,21,26)
• InChIKey: JIDHWTHCSGNKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-pentylurea
• IUPAC传统名: 1-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-pentylurea
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N'-pentylurea

理论计算性质

JChem

• Acid pKa: 14.775818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2868543
• LogD (pH = 7.4): 1.2868825
• Log P: 1.2868829
• 摩尔折射率: 111.9924 cm^3
• 极化性: 38.709206 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7