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

• ChemBase编号: 773003
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: n1(nnnc1C)c1cc(C(=O)NCc2nn3c(c2)CNCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N8O/c1-11-19-21-22-24(11)14-4-2-3-12(7-14)16(25)18-9-13-8-15-10-17-5-6-23(15)20-13/h2-4,7-8,17H,5-6,9-10H2,1H3,(H,18,25)
• InChIKey: KRQXXQDEEUENAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3462436
• LogD (pH = 7.4): -0.6779197
• Log P: -0.2513187
• 摩尔折射率: 105.559 cm^3
• 极化性: 34.75996 Å^3
• 极化表面积: 102.55 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: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.31
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4