3-(1H-imidazol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 409912
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H18N6O/c24-17(13-3-1-2-12(8-13)16-19-4-5-20-16)21-10-14-9-15-11-18-6-7-23(15)22-14/h1-5,8-9,18H,6-7,10-11H2,(H,19,20)(H,21,24)
• InChIKey: XYUBTJTYEBKROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.620463
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2648163
• LogD (pH = 7.4): 0.03937936
• Log P: 0.49449247
• 摩尔折射率: 112.2398 cm^3
• 极化性: 34.718357 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: -0.02
• LOG S: -2.84
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4