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

• ChemBase编号: 387151
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c12n(nc(c1)CNC1CCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC1CCCC1)C1CCC1
• InChI: InChI=1S/C18H28N4O/c23-18(14-5-3-6-14)21-9-4-10-22-17(13-21)11-16(20-22)12-19-15-7-1-2-8-15/h11,14-15,19H,1-10,12-13H2
• InChIKey: XAWSDQPDRKWVLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2868398
• LogD (pH = 7.4): 0.34298608
• Log P: 1.5967203
• 摩尔折射率: 101.6884 cm^3
• 极化性: 35.300896 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.38
• LOG S: -2.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4