1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 316782
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1([nH]nc(c1)CN1CCN(c2cc(nc(c2)C)C)CC1)C(C)(C)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H29N5/c1-14-10-17(11-15(2)20-14)24-8-6-23(7-9-24)13-16-12-18(22-21-16)19(3,4)5/h10-12H,6-9,13H2,1-5H3,(H,21,22)
• InChIKey: CTQUNCUVPYAWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.915055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16542578
• LogD (pH = 7.4): 0.90812707
• Log P: 2.5486636
• 摩尔折射率: 99.884 cm^3
• 极化性: 37.792034 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.16
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4