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

• ChemBase编号: 499929
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N6O2/c24-17(16-4-3-15(25-16)12-22-7-2-6-20-22)19-10-13-9-14-11-18-5-1-8-23(14)21-13/h2-4,6-7,9,18H,1,5,8,10-12H2,(H,19,24)
• InChIKey: YPNBIGPRAKMEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrazol-1-ylmethyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-carboxamide
• IUPAC传统名: 5-(pyrazol-1-ylmethyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-2-carboxamide
• 别名: 5-(1H-pyrazol-1-ylmethyl)-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: 13.9990425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1049452
• LogD (pH = 7.4): -1.4763287
• Log P: -0.21926707
• 摩尔折射率: 114.8332 cm^3
• 极化性: 34.563858 Å^3
• 极化表面积: 89.91 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: -0.75
• LOG S: -2.35
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 5