1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 701300
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC2(Cn3nc(cc3C)C)CC2)ccn1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H25N7/c1-14-9-15(2)26(22-14)13-19(3-4-19)12-24-7-6-21-18(24)17-10-16-11-20-5-8-25(16)23-17/h6-7,9-10,20H,3-5,8,11-13H2,1-2H3
• InChIKey: CETJUSBIBFCILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-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): -1.0320187
• LogD (pH = 7.4): 0.78385544
• Log P: 1.3521789
• 摩尔折射率: 133.2551 cm^3
• 极化性: 38.710228 Å^3
• 极化表面积: 65.49 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: -0.07
• LOG S: -2.0
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5