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

• ChemBase编号: 553124
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2oc(C(=O)NC)cc2)ccn1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N6O2/c1-18-17(24)15-4-3-13(25-15)11-22-8-6-20-16(22)14-9-12-10-19-5-2-7-23(12)21-14/h3-4,6,8-9,19H,2,5,7,10-11H2,1H3,(H,18,24)
• InChIKey: JJRLESWZDGAFAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0149338
• LogD (pH = 7.4): -1.3863857
• Log P: 0.06275448
• 摩尔折射率: 114.4205 cm^3
• 极化性: 35.234463 Å^3
• 极化表面积: 89.91 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: 5
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.68
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 4