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

• ChemBase编号: 432363
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1oc(Cn2ccc3c2cccc3)cc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccc2c1cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H21N5O2/c27-21(23-12-16-11-17-13-22-8-10-26(17)24-16)20-6-5-18(28-20)14-25-9-7-15-3-1-2-4-19(15)25/h1-7,9,11,22H,8,10,12-14H2,(H,23,27)
• InChIKey: OFEKOQMDOZWZKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47957188
• LogD (pH = 7.4): 1.1887511
• Log P: 1.6153512
• 摩尔折射率: 117.0476 cm^3
• 极化性: 41.0666 Å^3
• 极化表面积: 77.02 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.06
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 5