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

• ChemBase编号: 570084
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c12n(nc(c1)CNC(=O)OCCC)CCCN(C2)CCC
• Canonical SMILES: CCCOC(=O)NCc1nn2c(c1)CN(CCC2)CCC
• InChI: InChI=1S/C15H26N4O2/c1-3-6-18-7-5-8-19-14(12-18)10-13(17-19)11-16-15(20)21-9-4-2/h10H,3-9,11-12H2,1-2H3,(H,16,20)
• InChIKey: ATUNPWHOAOZPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• IUPAC传统名: propyl N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• 别名: propyl [(5-propyl-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: 14.152308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3771191
• LogD (pH = 7.4): 0.36045215
• Log P: 1.5549773
• 摩尔折射率: 93.8418 cm^3
• 极化性: 31.856415 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.79
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7