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

• ChemBase编号: 425659
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CN(Cc1nc(no1)C)C)CCCN(C2)Cc1cocc1
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1nn2c(c1)CN(CCC2)Cc1cocc1
• InChI: InChI=1S/C18H24N6O2/c1-14-19-18(26-21-14)12-22(2)10-16-8-17-11-23(5-3-6-24(17)20-16)9-15-4-7-25-13-15/h4,7-8,13H,3,5-6,9-12H2,1-2H3
• InChIKey: PIEHDZQVPVGACK-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)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: {[5-(furan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40141606
• LogD (pH = 7.4): 1.0710307
• Log P: 1.244629
• 摩尔折射率: 110.6046 cm^3
• 极化性: 37.055313 Å^3
• 极化表面积: 76.36 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: 7
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.38
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 6