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

• ChemBase编号: 770375
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N8O/c25-16(18-8-14-7-15-9-17-5-6-24(15)20-14)13-3-1-12(2-4-13)10-23-11-19-21-22-23/h1-4,7,11,17H,5-6,8-10H2,(H,18,25)
• InChIKey: GLJBJJDOQIYORT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.819448
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4027934
• LogD (pH = 7.4): -0.7344698
• Log P: -0.30786875
• 摩尔折射率: 116.2726 cm^3
• 极化性: 34.105606 Å^3
• 极化表面积: 102.55 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: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.28
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5