{[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 616525
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12n(nc(c1)CN(Cc1sccc1)C)CCCN(C2)Cc1cocc1
• Canonical SMILES: CN(Cc1cc2n(n1)CCCN(C2)Cc1ccoc1)Cc1cccs1
• InChI: InChI=1S/C19H24N4OS/c1-21(14-19-4-2-9-25-19)12-17-10-18-13-22(6-3-7-23(18)20-17)11-16-5-8-24-15-16/h2,4-5,8-10,15H,3,6-7,11-14H2,1H3
• InChIKey: MGMDHJVNPOQAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[5-(furan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[5-(3-furylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.043318577
• LogD (pH = 7.4): 2.3970873
• Log P: 2.6758804
• 摩尔折射率: 112.927 cm^3
• 极化性: 38.804615 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.51
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6