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

• ChemBase编号: 316381
• 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(C)(C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(NC(C)(C)C)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H29N5O2/c1-18(2,3)20-17(25)19-11-14-10-15-12-22(8-5-9-23(15)21-14)16(24)13-6-4-7-13/h10,13H,4-9,11-12H2,1-3H3,(H2,19,20,25)
• InChIKey: KBFYLBPFMGETQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 3-tert-butyl-1-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N-(tert-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: 14.619151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.57234627
• LogD (pH = 7.4): 0.5723745
• Log P: 0.5723749
• 摩尔折射率: 107.3234 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.34
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4