5-tert-butyl-3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-pyrazole

• ChemBase编号: 629294
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c12n(cnc2)CCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCn2c(C1)cnc2)(C)C
• InChI: InChI=1S/C14H21N5/c1-14(2,3)13-6-11(16-17-13)8-18-4-5-19-10-15-7-12(19)9-18/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
• InChIKey: XGWQBFZMDNAAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-tert-butyl-5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2H-pyrazole
• 别名: 7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 13.91491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.062233537
• LogD (pH = 7.4): 1.2548488
• Log P: 1.3435112
• 摩尔折射率: 76.6819 cm^3
• 极化性: 28.90658 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.61
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3