1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 723348
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c2n(C(c3n(ncc3)C)CC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCC(n1ccnc1c1nn2c(c1)CNCC2)c1ccnn1C
• InChI: InChI=1S/C16H21N7/c1-3-14(15-4-5-19-21(15)2)22-8-7-18-16(22)13-10-12-11-17-6-9-23(12)20-13/h4-5,7-8,10,14,17H,3,6,9,11H2,1-2H3
• InChIKey: FTTVJFPGQOOSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(2-methylpyrazol-3-yl)propyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1335436
• LogD (pH = 7.4): 0.6671894
• Log P: 1.2351892
• 摩尔折射率: 121.0353 cm^3
• 极化性: 34.070602 Å^3
• 极化表面积: 65.49 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: 4
• 质子供体: 1
• Log P: -1.0
• LOG S: -0.92
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4