1-[(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 420615
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12n(cnc2)CCN(C1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1ncnc1)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N6O/c1-24-17-3-2-14(6-15(17)9-23-13-19-11-20-23)8-21-4-5-22-12-18-7-16(22)10-21/h2-3,6-7,11-13H,4-5,8-10H2,1H3
• InChIKey: CKYTXZYTTUIDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 7-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1217446
• LogD (pH = 7.4): 0.59163094
• Log P: 0.8009402
• 摩尔折射率: 104.1266 cm^3
• 极化性: 34.61537 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -1.56
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5