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

• ChemBase编号: 860968
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H20N4O3/c1-21-10-13-3-4-14(22-13)15(20)17-8-11-7-12-9-16-5-2-6-19(12)18-11/h3-4,7,16H,2,5-6,8-10H2,1H3,(H,17,20)
• InChIKey: SDXYIMSZISSEAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.68454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3813834
• LogD (pH = 7.4): -1.7528837
• Log P: -0.4958235
• 摩尔折射率: 92.8843 cm^3
• 极化性: 30.778828 Å^3
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.23
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 5