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

• ChemBase编号: 478676
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c12n(nc(c1)CNC(=O)OC(C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CC(OC(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1)C
• InChI: InChI=1S/C17H26N4O3/c1-12(2)24-17(23)18-10-14-9-15-11-20(7-4-8-21(15)19-14)16(22)13-5-3-6-13/h9,12-13H,3-8,10-11H2,1-2H3,(H,18,23)
• InChIKey: JFAOHCLWTNXMDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0209303
• LogD (pH = 7.4): 1.0209583
• Log P: 1.0209588
• 摩尔折射率: 100.7354 cm^3
• 极化性: 34.60853 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.42
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5