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

• ChemBase编号: 624880
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCCN(C(=O)Cn1ncnc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C(=O)Cn1cncn1)Cc1cocc1
• InChI: InChI=1S/C18H23N7O2/c1-22(8-15-3-6-27-12-15)9-16-7-17-10-23(4-2-5-25(17)21-16)18(26)11-24-14-19-13-20-24/h3,6-7,12-14H,2,4-5,8-11H2,1H3
• InChIKey: BJERQMYFYIOMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
• 别名: (3-furylmethyl)methyl{[5-(1H-1,2,4-triazol-1-ylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2678821
• LogD (pH = 7.4): -0.35990286
• Log P: -0.31866455
• 摩尔折射率: 123.2721 cm^3
• 极化性: 37.732956 Å^3
• 极化表面积: 85.22 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: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.83
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 6