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

• ChemBase编号: 513416
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: N1(C(=O)c2cc(n3nnnc3)cc(c3sc(cc3)C)c2)C(c2n(ccc2)CC1)C
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)n1cnnn1)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C21H20N6OS/c1-14-5-6-20(29-14)16-10-17(12-18(11-16)27-13-22-23-24-27)21(28)26-9-8-25-7-3-4-19(25)15(26)2/h3-7,10-13,15H,8-9H2,1-2H3
• InChIKey: NKNHTZMFQFCGOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5719812
• LogD (pH = 7.4): 3.5719812
• Log P: 3.5719812
• 摩尔折射率: 115.5425 cm^3
• 极化性: 43.786213 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.89
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3