2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 371268
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccc(cc1)C)CN1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc(cc1)Cn1c(CN2CCn3c(C2)cnc3)nc2c1cccc2
• InChI: InChI=1S/C22H23N5/c1-17-6-8-18(9-7-17)13-27-21-5-3-2-4-20(21)24-22(27)15-25-10-11-26-16-23-12-19(26)14-25/h2-9,12,16H,10-11,13-15H2,1H3
• InChIKey: KGVKZVAMXHGXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-[(4-methylphenyl)methyl]-1,3-benzodiazole
• 别名: 7-{[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.370944
• LogD (pH = 7.4): 3.2587485
• Log P: 3.3137932
• 摩尔折射率: 107.7613 cm^3
• 极化性: 42.30438 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.07
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4