1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 776960
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN1CC(CC1)c1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H28N6/c1-2-5-18(6-3-1)19-7-11-26(17-19)13-14-27-12-9-24-22(27)21-15-20-16-23-8-4-10-28(20)25-21/h1-3,5-6,9,12,15,19,23H,4,7-8,10-11,13-14,16-17H2
• InChIKey: IOCYSMAINRBVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1649942
• LogD (pH = 7.4): -1.1665331
• Log P: 2.2069361
• 摩尔折射率: 133.6911 cm^3
• 极化性: 43.610886 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.77
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5