1-[(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 698322
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(cnc2)CCCN(C1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1ncnc1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H22N6O/c1-25-18-4-3-15(7-16(18)10-24-14-20-12-21-24)9-22-5-2-6-23-13-19-8-17(23)11-22/h3-4,7-8,12-14H,2,5-6,9-11H2,1H3
• InChIKey: VEDONYKLYORBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 8-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4604267
• LogD (pH = 7.4): 0.46968397
• Log P: 0.8608999
• 摩尔折射率: 108.992 cm^3
• 极化性: 36.454723 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: -0.02
• LOG S: -1.95
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5