1-[(4-phenylphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 613375
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-2-5-19(6-3-1)20-9-7-18(8-10-20)17-27-14-12-25-23(27)22-15-21-16-24-11-4-13-28(21)26-22/h1-3,5-10,12,14-15,24H,4,11,13,16-17H2
• InChIKey: CAKRHZJEGSHYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-phenylphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(4-phenylphenyl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-[1-(4-biphenylylmethyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57499665
• LogD (pH = 7.4): 2.2062166
• Log P: 3.6554158
• 摩尔折射率: 133.3132 cm^3
• 极化性: 44.70451 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 2.31
• LOG S: -2.86
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4