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

• ChemBase编号: 734094
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12n(nc(c1)CNC(=O)NC(CC)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCC(NC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-3-13(2)20-18(25)19-11-15-10-16-12-22(8-5-9-23(16)21-15)17(24)14-6-4-7-14/h10,13-14H,3-9,11-12H2,1-2H3,(H2,19,20,25)
• InChIKey: AKPWXSSVACPQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-1-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 1-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(sec-butyl)urea
• 别名: N-(sec-butyl)-N'-{[5-(cyclobutylcarbonyl)-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: 14.668513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81429195
• LogD (pH = 7.4): 0.81432027
• Log P: 0.8143206
• 摩尔折射率: 107.2092 cm^3
• 极化性: 36.873028 Å^3
• 极化表面积: 79.26 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: 0.54
• LOG S: -2.19
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5