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

• ChemBase编号: 485865
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12n(cnc2)CCCN(C1)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: c1ccc(c(c1)CN1CCCn2c(C1)cnc2)Cn1cccn1
• InChI: InChI=1S/C18H21N5/c1-2-6-17(13-23-10-3-7-20-23)16(5-1)12-21-8-4-9-22-15-19-11-18(22)14-21/h1-3,5-7,10-11,15H,4,8-9,12-14H2
• InChIKey: ZDSMBUNCWXWSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)methyl]pyrazole
• 别名: 8-[2-(1H-pyrazol-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.61521184
• LogD (pH = 7.4): 1.3162293
• Log P: 1.7050909
• 摩尔折射率: 103.3547 cm^3
• 极化性: 34.82147 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: 0.9
• LOG S: -1.2
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4