N-[2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 377533
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(nnnc1)c1cc(NC(=O)CCc2nn3c(c2)CNCC3)c(c(c1)C)C
• Canonical SMILES: O=C(Nc1cc(cc(c1C)C)n1cnnn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N8O/c1-12-7-15(26-11-20-23-24-26)9-17(13(12)2)21-18(27)4-3-14-8-16-10-19-5-6-25(16)22-14/h7-9,11,19H,3-6,10H2,1-2H3,(H,21,27)
• InChIKey: OZGQCZQAJSCAHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.32
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.16

JChem

• 摩尔折射率: 116.8973 cm^3
• 极化性: 38.560467 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
• Acid pKa: 14.04235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9496002
• LogD (pH = 7.4): 0.72421974
• Log P: 1.1627328