1-[(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)methyl]-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 821356
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3C)cc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H22N6O/c1-3-17-18-5-4-10-23(18)11-12-24(17)19(26)16-8-6-15(7-9-16)13-25-14(2)20-21-22-25/h4-10,17H,3,11-13H2,1-2H3
• InChIKey: NFZOOBDIILOTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)methyl]-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[(4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)methyl]-5-methyl-1,2,3,4-tetrazole
• 别名: 1-ethyl-2-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 极化性: 37.124294 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2138484
• LogD (pH = 7.4): 2.2138488
• Log P: 2.2138488
• 摩尔折射率: 112.5791 cm^3

Provided by Chembridge

• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.23