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

• ChemBase编号: 610872
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCN1CC(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCN(C1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H26N6/c1-2-4-17(5-3-1)18-6-9-25(16-18)12-13-26-10-8-23-21(26)20-14-19-15-22-7-11-27(19)24-20/h1-5,8,10,14,18,22H,6-7,9,11-13,15-16H2
• InChIKey: XDZRQTPQKARINO-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-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.59
• LOG S: -1.34
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -3.5158212
• LogD (pH = 7.4): -0.34799492
• Log P: 2.1469762
• 摩尔折射率: 128.8257 cm^3
• 极化性: 41.765884 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
• 质子受体: 4
• 质子供体: 1