3-(2,5-dimethylphenyl)-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole

• ChemBase编号: 787129
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C19H23N5/c1-14-4-5-15(2)18(8-14)19-16(9-21-22-19)11-23-6-3-7-24-13-20-10-17(24)12-23/h4-5,8-10,13H,3,6-7,11-12H2,1-2H3,(H,21,22)
• InChIKey: PUTOXBQTCDRVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylphenyl)-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-(2,5-dimethylphenyl)-4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole
• 别名: 8-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 14.486518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71567506
• LogD (pH = 7.4): 2.594811
• Log P: 2.91686
• 摩尔折射率: 98.3727 cm^3
• 极化性: 37.975765 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.32
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3