1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 724449
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H28N6/c1-17(2,3)15-11-14(19-20-15)12-22-7-9-23(10-8-22)13-16-18-5-6-21(16)4/h5-6,11H,7-10,12-13H2,1-4H3,(H,19,20)
• InChIKey: BSJNAWXJOPFWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23222056
• LogD (pH = 7.4): 1.4519118
• Log P: 1.515321
• 摩尔折射率: 94.1505 cm^3
• 极化性: 35.96108 Å^3
• 极化表面积: 52.98 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: 0.84
• LOG S: -1.22
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5